CID 135493976

Nsc685924

Structural Information

Molecular Formula
C28H24BrN7O5
SMILES
COC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=C(C=CC(=C2)Br)O)/N=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C28H24BrN7O5/c1-41-25-17-21(36(14-2-12-30)15-3-13-31)9-10-22(25)26(33-32-20-7-4-18(5-8-20)28(39)40)34-35-27(38)23-16-19(29)6-11-24(23)37/h4-11,16-17,37H,2-3,14-15H2,1H3,(H,35,38)(H,39,40)/b33-32?,34-26-
InChIKey
VPWRLQMFARGJGI-FMNFIABWSA-N
Compound name
4-[[(Z)-C-[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-N-[(5-bromo-2-hydroxybenzoyl)amino]carbonimidoyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.10223 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.10951 230.7
[M+Na]+ 640.09145 236.5
[M-H]- 616.09495 234.6
[M+NH4]+ 635.13605 232.3
[M+K]+ 656.06539 226.7
[M+H-H2O]+ 600.09949 213.9
[M+HCOO]- 662.10043 244.2
[M+CH3COO]- 676.11608 270.4
[M+Na-2H]- 638.07690 226.5
[M]+ 617.10168 234.8
[M]- 617.10278 234.8
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.