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

13
Patents

266.0725 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 156.9
[M+Na]+ 289.06172 164.2
[M-H]- 265.06522 157.8
[M+NH4]+ 284.10632 173.8
[M+K]+ 305.03566 160.1
[M+H-H2O]+ 249.06976 150.7
[M+HCOO]- 311.07070 172.9
[M+CH3COO]- 325.08635 191.9
[M+Na-2H]- 287.04717 159.4
[M]+ 266.07195 160.2
[M]- 266.07305 160.2
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