CID 2039

2-aminoethyl carbamimidothioate

Structural Information

Molecular Formula
C3H9N3S
SMILES
C(CSC(=N)N)N
InChI
InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
InChIKey
NWPCXGGYSQHQGM-UHFFFAOYSA-N
Compound name
2-aminoethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

774
References

1024
Patents

119.05172 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.05900 122.2
[M+Na]+ 142.04094 128.1
[M-H]- 118.04444 121.7
[M+NH4]+ 137.08554 143.5
[M+K]+ 158.01488 126.1
[M+H-H2O]+ 102.04898 116.4
[M+HCOO]- 164.04992 141.9
[M+CH3COO]- 178.06557 174.6
[M+Na-2H]- 140.02639 124.7
[M]+ 119.05117 118.3
[M]- 119.05227 118.3
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