CID 447066

(1h-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

C1=CC=C2C(=C1)C(=CN2)[C@H](C(=O)O)NOCCS

InChI

InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

InChIKey

FJAWIBGKKKXXAL-LLVKDONJSA-N

Compound name

(2R)-2-(1H-indol-3-yl)-2-(2-sulfanylethoxyamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 266.0725 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.079776	156.9
[M+Na]+	289.061718	164.2
[M-H]-	265.065224	157.8
[M+NH4]+	284.106323	173.8
[M+K]+	305.035658	160.1
[M+H-H2O]+	249.069760	150.7
[M+HCOO]-	311.070701	172.9
[M+CH3COO]-	325.086351	191.9
[M+Na-2H]-	287.047166	159.4
[M]+	266.07195142	160.2
[M]-	266.07304858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe