CID 111103

5848-24-8

Structural Information

Molecular Formula
C4H7N3S
SMILES
CN=C(NC#N)SC
InChI
InChI=1S/C4H7N3S/c1-6-4(8-2)7-3-5/h1-2H3,(H,6,7)
InChIKey
MHGGQXIPBPGZFB-UHFFFAOYSA-N
Compound name
methyl N-cyano-N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

275
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 128.7
[M+Na]+ 152.025288 137.3
[M-H]- 128.028794 131.5
[M+NH4]+ 147.069893 149.2
[M+K]+ 167.999228 137.7
[M+H-H2O]+ 112.033330 116.7
[M+HCOO]- 174.034271 146.4
[M+CH3COO]- 188.049921 189.2
[M+Na-2H]- 150.010736 132.7
[M]+ 129.03552142 124.8
[M]- 129.03661858 124.8
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