CID 3703445

1-mercaptobutan-3-ol

Structural Information

Molecular Formula
C4H10OS
SMILES
CC(CCS)O
InChI
InChI=1S/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3
InChIKey
WHGYPRRJIBXGKB-UHFFFAOYSA-N
Compound name
4-sulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

281
Patents

106.045235 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.05251 119.7
[M+Na]+ 129.03445 127.0
[M-H]- 105.03796 119.2
[M+NH4]+ 124.07906 142.7
[M+K]+ 145.00839 126.3
[M+H-H2O]+ 89.042495 115.6
[M+HCOO]- 151.04344 136.3
[M+CH3COO]- 165.05909 165.2
[M+Na-2H]- 127.01990 122.5
[M]+ 106.04469 121.2
[M]- 106.04578 121.2
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

patents stripe