CID 12281609

(2-cyanoethyl)thiourea

Structural Information

Molecular Formula
C4H7N3S
SMILES
C(CNC(=S)N)C#N
InChI
InChI=1S/C4H7N3S/c5-2-1-3-7-4(6)8/h1,3H2,(H3,6,7,8)
InChIKey
VXNXBSIHSBVJOA-UHFFFAOYSA-N
Compound name
2-cyanoethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

129.03607 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.043346 129.6
[M+Na]+ 152.025288 137.7
[M-H]- 128.028794 130.6
[M+NH4]+ 147.069893 149.1
[M+K]+ 167.999228 137.0
[M+H-H2O]+ 112.033330 117.8
[M+HCOO]- 174.034271 145.5
[M+CH3COO]- 188.049921 187.4
[M+Na-2H]- 150.010736 132.3
[M]+ 129.03552142 123.3
[M]- 129.03661858 123.3
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