CID 25245902

S-(indolylmethylthiohydroximoyl)-l-cysteine

Structural Information

Molecular Formula
C13H15N3O3S
SMILES
C1=CC=C2C(=C1)C(=CN2)C/C(=N/O)/SC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1
InChIKey
GREVXYZKHGJYAU-HPCMQXCGSA-N
Compound name
(2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

293.0834 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09068 164.4
[M+Na]+ 316.07262 170.3
[M-H]- 292.07612 164.6
[M+NH4]+ 311.11722 179.4
[M+K]+ 332.04656 165.8
[M+H-H2O]+ 276.08066 157.8
[M+HCOO]- 338.08160 179.6
[M+CH3COO]- 352.09725 198.5
[M+Na-2H]- 314.05807 165.1
[M]+ 293.08285 164.8
[M]- 293.08395 164.8
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

No patent data available for this compound.