CID 3034137

3084-25-1

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
3
Annotation Hits

0
References

328
Patents

136.03065 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.037926 125.6
[M+Na]+ 159.019868 131.3
[M-H]- 135.023374 123.2
[M+NH4]+ 154.064473 145.6
[M+K]+ 174.993808 129.2
[M+H-H2O]+ 119.027910 120.3
[M+HCOO]- 181.028851 143.1
[M+CH3COO]- 195.044501 169.2
[M+Na-2H]- 157.005316 129.0
[M]+ 136.03010142 123.5
[M]- 136.03119858 123.5
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