115550-37-3 (C17H19FN4O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C17H19FN4O4/c1-9-6-21(4-3-19-9)14-12(18)5-10-13-16(14)26-8-20(2)22(13)7-11(15(10)23)17(24)25/h5,7,9,19H,3-4,6,8H2,1-2H3,(H,24,25)

InChIKey

UOCIRKABPNGDBA-UHFFFAOYSA-N

Compound name

7-fluoro-2-methyl-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.146316	190.0
[M+Na]+	385.128258	198.1
[M-H]-	361.131764	188.9
[M+NH4]+	380.172863	196.6
[M+K]+	401.102198	193.0
[M+H-H2O]+	345.136300	178.4
[M+HCOO]-	407.137241	194.8
[M+CH3COO]-	421.152891	196.7
[M+Na-2H]-	383.113706	190.3
[M]+	362.13849142	186.7
[M]-	362.13958858	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.146316

190.0

[M+Na]+

385.128258

198.1

[M-H]-

361.131764

188.9

[M+NH4]+

380.172863

196.6

[M+K]+

401.102198

193.0

[M+H-H2O]+

345.136300

178.4

[M+HCOO]-

407.137241

194.8

[M+CH3COO]-

421.152891

196.7

[M+Na-2H]-

383.113706

190.3

[M]+

362.13849142

186.7

[M]-

362.13958858

186.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

115550-37-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe