CID 3080

Dimercaprol

Structural Information

Molecular Formula
C3H8OS2
SMILES
C(C(CS)S)O
InChI
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKey
WQABCVAJNWAXTE-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1826
References

20296
Patents

124.001656 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.00893 120.2
[M+Na]+ 146.99087 127.6
[M-H]- 122.99438 119.4
[M+NH4]+ 142.03548 142.3
[M+K]+ 162.96481 125.5
[M+H-H2O]+ 106.99892 115.8
[M+HCOO]- 168.99986 131.0
[M+CH3COO]- 183.01551 167.5
[M+Na-2H]- 144.97632 120.9
[M]+ 124.00111 121.9
[M]- 124.00220 121.9
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