CID 4369579

2-(3-guanidinophenyl)-3-mercaptopropanoic acid

Structural Information

Molecular Formula
C10H13N3O2S
SMILES
C1=CC(=CC(=C1)N=C(N)N)[C@@H](CS)C(=O)O
InChI
InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
InChIKey
YHBCRXAIIVZWEW-MRVPVSSYSA-N
Compound name
(2R)-2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

239.07285 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08013 152.7
[M+Na]+ 262.06207 157.5
[M-H]- 238.06557 155.1
[M+NH4]+ 257.10667 168.9
[M+K]+ 278.03601 154.6
[M+H-H2O]+ 222.07011 145.4
[M+HCOO]- 284.07105 170.7
[M+CH3COO]- 298.08670 197.5
[M+Na-2H]- 260.04752 152.3
[M]+ 239.07230 150.5
[M]- 239.07340 150.5
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