CID 135493970

Nsc685918

Structural Information

Molecular Formula
C27H24BrN7O3
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=CC=C3
InChI
InChI=1S/C27H24BrN7O3/c1-38-25-18-21(35(15-5-13-29)16-6-14-30)10-11-22(25)26(32-31-20-7-3-2-4-8-20)33-34-27(37)23-17-19(28)9-12-24(23)36/h2-4,7-12,17-18,36H,5-6,15-16H2,1H3,(H,34,37)/b32-31?,33-26-
InChIKey
RVGGVEVUGOGKTO-DDDMTKIUSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-phenyldiazenylmethylidene]amino]-5-bromo-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.1124 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.11968 223.7
[M+Na]+ 596.10162 230.4
[M-H]- 572.10512 228.3
[M+NH4]+ 591.14622 227.0
[M+K]+ 612.07556 219.3
[M+H-H2O]+ 556.10966 206.9
[M+HCOO]- 618.11060 238.7
[M+CH3COO]- 632.12625 266.4
[M+Na-2H]- 594.08707 221.1
[M]+ 573.11185 227.8
[M]- 573.11295 227.8
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.