1394033-54-5 (C19H17F3N8)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C2N1N=CN=C2N3CCC3)C4=C(N(N=C4)C)C5=NC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3

InChIKey

CLGCHUKGBICQTE-UHFFFAOYSA-N

Compound name

4-(azetidin-1-yl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine

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]+	415.16011	200.2
[M+Na]+	437.14205	211.9
[M-H]-	413.14555	201.9
[M+NH4]+	432.18665	199.0
[M+K]+	453.11599	205.7
[M+H-H2O]+	397.15009	180.8
[M+HCOO]-	459.15103	209.1
[M+CH3COO]-	473.16668	207.0
[M+Na-2H]-	435.12750	198.2
[M]+	414.15228	208.1
[M]-	414.15338	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16011

200.2

[M+Na]+

437.14205

211.9

[M-H]-

413.14555

201.9

[M+NH4]+

432.18665

199.0

[M+K]+

453.11599

205.7

[M+H-H2O]+

397.15009

180.8

[M+HCOO]-

459.15103

209.1

[M+CH3COO]-

473.16668

207.0

[M+Na-2H]-

435.12750

198.2

[M]+

414.15228

208.1

[M]-

414.15338

208.1

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

1394033-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe