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

301
Patents

106.045235 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.052511 119.7
[M+Na]+ 129.034453 127.0
[M-H]- 105.037959 119.2
[M+NH4]+ 124.079058 142.7
[M+K]+ 145.008393 126.3
[M+H-H2O]+ 89.042495 115.6
[M+HCOO]- 151.043436 136.3
[M+CH3COO]- 165.059086 165.2
[M+Na-2H]- 127.019901 122.5
[M]+ 106.04468642 121.2
[M]- 106.04578358 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