CID 135484789

Nsc630817

Structural Information

Molecular Formula
C23H21N5O4S
SMILES
CC1=CC=C(C=C1)NC(=S)N/N=C/C2=C(C(=CC(=C2)N=NC3=CC=CC=C3C(=O)O)OC)O
InChI
InChI=1S/C23H21N5O4S/c1-14-7-9-16(10-8-14)25-23(33)28-24-13-15-11-17(12-20(32-2)21(15)29)26-27-19-6-4-3-5-18(19)22(30)31/h3-13,29H,1-2H3,(H,30,31)(H2,25,28,33)/b24-13+,27-26?
InChIKey
QCLWQYXAXBYXDU-KUQAGNNTSA-N
Compound name
2-[[4-hydroxy-3-methoxy-5-[(E)-[(4-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.13144 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13872 209.3
[M+Na]+ 486.12066 213.4
[M-H]- 462.12416 219.9
[M+NH4]+ 481.16526 216.6
[M+K]+ 502.09460 208.7
[M+H-H2O]+ 446.12870 197.7
[M+HCOO]- 508.12964 232.1
[M+CH3COO]- 522.14529 247.4
[M+Na-2H]- 484.10611 211.3
[M]+ 463.13089 212.3
[M]- 463.13199 212.3
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.