CID 3653053

111625-28-6

Structural Information

Molecular Formula
C7H9NOS2
SMILES
C1=CC=NC(=C1)SSCCO
InChI
InChI=1S/C7H9NOS2/c9-5-6-10-11-7-3-1-2-4-8-7/h1-4,9H,5-6H2
InChIKey
PORTXTUJPQINJC-UHFFFAOYSA-N
Compound name
2-(pyridin-2-yldisulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

645
Patents

187.01256 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01984 133.3
[M+Na]+ 210.00178 141.5
[M-H]- 186.00528 134.1
[M+NH4]+ 205.04638 151.8
[M+K]+ 225.97572 136.9
[M+H-H2O]+ 170.00982 127.3
[M+HCOO]- 232.01076 145.0
[M+CH3COO]- 246.02641 176.2
[M+Na-2H]- 207.98723 136.2
[M]+ 187.01201 135.3
[M]- 187.01311 135.3
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