CID 5496126

Chembl108760

Structural Information

Molecular Formula
C12H8ClNO4
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C12H8ClNO4/c13-6-1-2-9-7(3-6)8(5-14-9)10(15)4-11(16)12(17)18/h1-5,14-15H,(H,17,18)/b10-4-
InChIKey
CJOXJJYSFBAIOV-WMZJFQQLSA-N
Compound name
(Z)-4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

265.0142 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02148 153.4
[M+Na]+ 288.00342 162.8
[M-H]- 264.00692 153.5
[M+NH4]+ 283.04802 170.2
[M+K]+ 303.97736 157.0
[M+H-H2O]+ 248.01146 148.8
[M+HCOO]- 310.01240 167.1
[M+CH3COO]- 324.02805 186.7
[M+Na-2H]- 285.98887 155.1
[M]+ 265.01365 154.9
[M]- 265.01475 154.9
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