CID 446018

(2-guanidinoethylmercapto)succinic acid

Structural Information

Molecular Formula
C7H13N3O4S
SMILES
C(CS[C@@H](CC(=O)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
InChIKey
VKVCLXDFOQQABP-BYPYZUCNSA-N
Compound name
(2S)-2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

372
Patents

235.06268 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06996 151.2
[M+Na]+ 258.05190 153.9
[M-H]- 234.05540 148.3
[M+NH4]+ 253.09650 166.2
[M+K]+ 274.02584 152.5
[M+H-H2O]+ 218.05994 144.1
[M+HCOO]- 280.06088 166.3
[M+CH3COO]- 294.07653 194.1
[M+Na-2H]- 256.03735 148.4
[M]+ 235.06213 149.1
[M]- 235.06323 149.1
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