CID 2723631

N,n'-dimethylthiourea

Structural Information

Molecular Formula
C3H8N2S
SMILES
CNC(=S)NC
InChI
InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
InChIKey
VLCDUOXHFNUCKK-UHFFFAOYSA-N
Compound name
1,3-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

509
References

5746
Patents

104.04082 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.048096 118.9
[M+Na]+ 127.030038 125.8
[M-H]- 103.033544 119.8
[M+NH4]+ 122.074643 141.9
[M+K]+ 143.003978 124.8
[M+H-H2O]+ 87.038080 113.8
[M+HCOO]- 149.039021 139.0
[M+CH3COO]- 163.054671 170.1
[M+Na-2H]- 125.015486 123.1
[M]+ 104.04027142 117.8
[M]- 104.04136858 117.8
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