CID 6450546

Gavestinel

Structural Information

Molecular Formula
C18H12Cl2N2O3
SMILES
C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+
InChIKey
WZBNEZWCNKUOSM-VOTSOKGWSA-N
Compound name
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

1094
Patents

374.0225 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02978 182.5
[M+Na]+ 397.01172 192.7
[M-H]- 373.01522 186.6
[M+NH4]+ 392.05632 196.1
[M+K]+ 412.98566 184.0
[M+H-H2O]+ 357.01976 176.5
[M+HCOO]- 419.02070 193.8
[M+CH3COO]- 433.03635 211.0
[M+Na-2H]- 394.99717 183.3
[M]+ 374.02195 186.4
[M]- 374.02305 186.4
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