CID 46443

4-(amidinothio)butyric acid, monohydrobromide

Structural Information

Molecular Formula
C5H10N2O2S
SMILES
C(CC(=O)O)CSC(=N)N
InChI
InChI=1S/C5H10N2O2S/c6-5(7)10-3-1-2-4(8)9/h1-3H2,(H3,6,7)(H,8,9)
InChIKey
YQZDJDRCUXCZKR-UHFFFAOYSA-N
Compound name
4-carbamimidoylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

162.0463 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05358 134.0
[M+Na]+ 185.03552 139.2
[M-H]- 161.03902 132.2
[M+NH4]+ 180.08012 153.2
[M+K]+ 201.00946 137.1
[M+H-H2O]+ 145.04356 128.2
[M+HCOO]- 207.04450 150.9
[M+CH3COO]- 221.06015 177.7
[M+Na-2H]- 183.02097 134.7
[M]+ 162.04575 132.2
[M]- 162.04685 132.2
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