CID 5482322

4-(1-benzenesulfonyl-5-chloroindol-3-yl)-2-hydroxy-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C18H12ClNO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C18H12ClNO6S/c19-11-6-7-15-13(8-11)14(16(21)9-17(22)18(23)24)10-20(15)27(25,26)12-4-2-1-3-5-12/h1-10,21H,(H,23,24)/b16-9-
InChIKey
CWFFJTGCAJXZOD-SXGWCWSVSA-N
Compound name
(Z)-4-[1-(benzenesulfonyl)-5-chloroindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

405.0074 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.01468 187.4
[M+Na]+ 427.99662 196.7
[M-H]- 404.00012 192.5
[M+NH4]+ 423.04122 199.4
[M+K]+ 443.97056 190.9
[M+H-H2O]+ 388.00466 182.2
[M+HCOO]- 450.00560 196.1
[M+CH3COO]- 464.02125 211.3
[M+Na-2H]- 425.98207 188.0
[M]+ 405.00685 194.4
[M]- 405.00795 194.4
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