CID 135493975

Nsc685923

Structural Information

Molecular Formula
C27H23BrN8O5
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)[N+](=O)[O-]
InChI
InChI=1S/C27H23BrN8O5/c1-41-25-17-21(35(14-2-12-29)15-3-13-30)9-10-22(25)26(32-31-19-5-7-20(8-6-19)36(39)40)33-34-27(38)23-16-18(28)4-11-24(23)37/h4-11,16-17,37H,2-3,14-15H2,1H3,(H,34,38)/b32-31?,33-26-
InChIKey
WVRDBMSLFMKSCT-DDDMTKIUSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-[(4-nitrophenyl)diazenyl]methylidene]amino]-5-bromo-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.0975 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.10478 234.2
[M+Na]+ 641.08672 238.9
[M-H]- 617.09022 238.3
[M+NH4]+ 636.13132 235.3
[M+K]+ 657.06066 226.6
[M+H-H2O]+ 601.09476 219.3
[M+HCOO]- 663.09570 248.8
[M+CH3COO]- 677.11135 267.1
[M+Na-2H]- 639.07217 231.7
[M]+ 618.09695 237.3
[M]- 618.09805 237.3
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.