CID 3034137

1,3-bis(hydroxymethyl)thiourea

Structural Information

Molecular Formula
C3H8N2O2S
SMILES
C(NC(=S)NCO)O
InChI
InChI=1S/C3H8N2O2S/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
InChIKey
ORGWCTHQVYSUNL-UHFFFAOYSA-N
Compound name
1,3-bis(hydroxymethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

154
Patents

136.03065 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03793 126.1
[M+Na]+ 159.01987 132.5
[M+NH4]+ 154.06447 132.8
[M+K]+ 174.99381 127.6
[M-H]- 135.02337 124.8
[M+Na-2H]- 157.00532 127.7
[M]+ 136.03010 126.5
[M]- 136.03120 126.5
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