CID 11629990

250266-79-6

Structural Information

Molecular Formula
C9H11NO2S2
SMILES
C1=CC=NC(=C1)SSCCCC(=O)O
InChI
InChI=1S/C9H11NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKey
SLMVEZKWNOGJPD-UHFFFAOYSA-N
Compound name
4-(pyridin-2-yldisulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1254
Patents

229.02312 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.03040 145.4
[M+Na]+ 252.01234 152.4
[M-H]- 228.01584 145.8
[M+NH4]+ 247.05694 161.9
[M+K]+ 267.98628 147.6
[M+H-H2O]+ 212.02038 138.9
[M+HCOO]- 274.02132 155.8
[M+CH3COO]- 288.03697 184.0
[M+Na-2H]- 249.99779 146.6
[M]+ 229.02257 148.2
[M]- 229.02367 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe