CID 363910

Nsc629299

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)SCCCC(=O)O
InChI
InChI=1S/C17H17N3O3S/c21-16(22)7-4-12-24-17(23)18-13-8-10-15(11-9-13)20-19-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,18,23)(H,21,22)
InChIKey
AGHWIWXBCPJTNK-UHFFFAOYSA-N
Compound name
4-[(4-phenyldiazenylphenyl)carbamoylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.09906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 178.9
[M+Na]+ 366.08828 183.0
[M-H]- 342.09178 186.2
[M+NH4]+ 361.13288 191.7
[M+K]+ 382.06222 179.0
[M+H-H2O]+ 326.09632 169.4
[M+HCOO]- 388.09726 200.6
[M+CH3COO]- 402.11291 216.8
[M+Na-2H]- 364.07373 181.9
[M]+ 343.09851 181.8
[M]- 343.09961 181.8
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.