CID 3034562

3-iminobutanethioamide

Structural Information

Molecular Formula
C4H8N2S
SMILES
CC(=N)CC(=S)N
InChI
InChI=1S/C4H8N2S/c1-3(5)2-4(6)7/h5H,2H2,1H3,(H2,6,7)
InChIKey
WTLPHPYGHRSUHK-UHFFFAOYSA-N
Compound name
3-iminobutanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

116.04082 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.048096 122.9
[M+Na]+ 139.030038 129.2
[M-H]- 115.033544 123.0
[M+NH4]+ 134.074643 144.8
[M+K]+ 155.003978 127.4
[M+H-H2O]+ 99.038080 117.7
[M+HCOO]- 161.039021 141.1
[M+CH3COO]- 175.054671 173.8
[M+Na-2H]- 137.015486 124.4
[M]+ 116.04027142 119.9
[M]- 116.04136858 119.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe