CID 11566581

(z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C19H14ClNO4
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C19H14ClNO4/c20-13-6-7-16-14(8-13)15(17(22)9-18(23)19(24)25)11-21(16)10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,24,25)/b17-9-
InChIKey
CIKCJNMFQABJAS-MFOYZWKCSA-N
Compound name
(Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

355.06113 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.06841 179.3
[M+Na]+ 378.05035 188.1
[M-H]- 354.05385 183.7
[M+NH4]+ 373.09495 192.9
[M+K]+ 394.02429 181.4
[M+H-H2O]+ 338.05839 172.6
[M+HCOO]- 400.05933 193.5
[M+CH3COO]- 414.07498 207.1
[M+Na-2H]- 376.03580 179.4
[M]+ 355.06058 183.2
[M]- 355.06168 183.2
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