CID 363908

Nsc629296

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CC(C(=O)O)SC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2
InChI
InChI=1S/C16H15N3O3S/c1-11(15(20)21)23-16(22)17-12-7-9-14(10-8-12)19-18-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,22)(H,20,21)
InChIKey
BTLZOCHJGPCZEV-UHFFFAOYSA-N
Compound name
2-[(4-phenyldiazenylphenyl)carbamoylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09068 175.3
[M+Na]+ 352.07262 179.6
[M-H]- 328.07612 182.9
[M+NH4]+ 347.11722 188.7
[M+K]+ 368.04656 176.4
[M+H-H2O]+ 312.08066 166.1
[M+HCOO]- 374.08160 196.3
[M+CH3COO]- 388.09725 214.8
[M+Na-2H]- 350.05807 177.7
[M]+ 329.08285 177.3
[M]- 329.08395 177.3
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.