CID 365294

Nsc632845

Structural Information

Molecular Formula
C20H19N5O2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)N=NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C20H19N5O2/c1-15-13-18(25(11-3-9-21)12-4-10-22)7-8-19(15)24-23-17-6-2-5-16(14-17)20(26)27/h2,5-8,13-14H,3-4,11-12H2,1H3,(H,26,27)
InChIKey
XQLWUFCDTVCONH-UHFFFAOYSA-N
Compound name
3-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

361.15387 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16115 194.6
[M+Na]+ 384.14309 201.9
[M-H]- 360.14659 199.5
[M+NH4]+ 379.18769 202.2
[M+K]+ 400.11703 197.6
[M+H-H2O]+ 344.15113 176.5
[M+HCOO]- 406.15207 208.4
[M+CH3COO]- 420.16772 245.0
[M+Na-2H]- 382.12854 193.3
[M]+ 361.15332 187.8
[M]- 361.15442 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.