CID 9588969

181145-46-0

Structural Information

Molecular Formula

C₁₆H₂₁N₅O₃S

SMILES

CN1C=C2/C(=N/OCCN(C)C)/C3=CC=CC=C3N(S(=O)(=O)C2=N1)C

InChI

InChI=1S/C16H21N5O3S/c1-19(2)9-10-24-18-15-12-7-5-6-8-14(12)21(4)25(22,23)16-13(15)11-20(3)17-16/h5-8,11H,9-10H2,1-4H3/b18-15+

InChIKey

CPULWKFXBXJKPB-OBGWFSINSA-N

Compound name

2-[(E)-(2,5-dimethyl-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-ylidene)amino]oxy-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.1365 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	364.143776	182.7
[M+Na]+	386.125718	192.0
[M-H]-	362.129224	188.8
[M+NH4]+	381.170323	198.0
[M+K]+	402.099658	192.9
[M+H-H2O]+	346.133760	173.6
[M+HCOO]-	408.134701	199.3
[M+CH3COO]-	422.150351	223.0
[M+Na-2H]-	384.111166	185.8
[M]+	363.13595142	188.2
[M]-	363.13704858	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.