CID 4070

2-mercaptoethylguanidine

Structural Information

Molecular Formula
C3H9N3S
SMILES
C(CS)N=C(N)N
InChI
InChI=1S/C3H9N3S/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)
InChIKey
GAPFINWZKMCSBG-UHFFFAOYSA-N
Compound name
2-(2-sulfanylethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

70
References

568
Patents

119.05172 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.05900 122.1
[M+Na]+ 142.04094 128.4
[M-H]- 118.04444 123.0
[M+NH4]+ 137.08554 144.1
[M+K]+ 158.01488 127.4
[M+H-H2O]+ 102.04898 116.1
[M+HCOO]- 164.04992 143.3
[M+CH3COO]- 178.06557 177.1
[M+Na-2H]- 140.02639 125.1
[M]+ 119.05117 120.0
[M]- 119.05227 120.0
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