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
4
Annotation Hits

56
References

1035
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.