CID 337007

Nsc629297

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)SCC(=O)O
InChI
InChI=1S/C15H13N3O3S/c19-14(20)10-22-15(21)16-11-6-8-13(9-7-11)18-17-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,21)(H,19,20)
InChIKey
AYVDJNSQVAPOCN-UHFFFAOYSA-N
Compound name
2-[(4-phenyldiazenylphenyl)carbamoylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 170.3
[M+Na]+ 338.05697 175.4
[M-H]- 314.06047 178.0
[M+NH4]+ 333.10157 184.3
[M+K]+ 354.03091 171.8
[M+H-H2O]+ 298.06501 161.2
[M+HCOO]- 360.06595 192.7
[M+CH3COO]- 374.08160 210.9
[M+Na-2H]- 336.04242 174.3
[M]+ 315.06720 172.5
[M]- 315.06830 172.5
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.