CID 377941

Nsc659609

Structural Information

Molecular Formula
C29H26BrN5O3S
SMILES
CC1=CC=CC=C1NC(=O)CC(=O)NNC(C2=C(C=CC(=C2)N=NC3=CC=C(C=C3)Br)O)SC4=CC=CC=C4
InChI
InChI=1S/C29H26BrN5O3S/c1-19-7-5-6-10-25(19)31-27(37)18-28(38)34-35-29(39-23-8-3-2-4-9-23)24-17-22(15-16-26(24)36)33-32-21-13-11-20(30)12-14-21/h2-17,29,35-36H,18H2,1H3,(H,31,37)(H,34,38)
InChIKey
QZOIWWKNCPHBQV-UHFFFAOYSA-N
Compound name
3-[2-[[5-[(4-bromophenyl)diazenyl]-2-hydroxyphenyl]-phenylsulfanylmethyl]hydrazinyl]-N-(2-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.094 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.10128 222.4
[M+Na]+ 626.08322 225.4
[M-H]- 602.08672 235.7
[M+NH4]+ 621.12782 227.0
[M+K]+ 642.05716 212.4
[M+H-H2O]+ 586.09126 215.0
[M+HCOO]- 648.09220 240.2
[M+CH3COO]- 662.10785 263.3
[M+Na-2H]- 624.06867 225.5
[M]+ 603.09345 240.7
[M]- 603.09455 240.7
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.