CID 15959046

Chembl3781905

Structural Information

Molecular Formula
C19H15ClN3O3P
SMILES
COP(=O)(C1=CC=CC(=C1)/C=C/C#N)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C19H15ClN3O3P/c1-26-27(25,14-6-2-4-12(10-14)5-3-9-21)18-15-11-13(20)7-8-16(15)23-17(18)19(22)24/h2-8,10-11,23H,1H3,(H2,22,24)/b5-3+
InChIKey
HVAHBIRQPQOZSG-HWKANZROSA-N
Compound name
5-chloro-3-[[3-[(E)-2-cyanoethenyl]phenyl]-methoxyphosphoryl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

399.05396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.06124 197.2
[M+Na]+ 422.04318 208.5
[M-H]- 398.04668 199.8
[M+NH4]+ 417.08778 208.3
[M+K]+ 438.01712 199.5
[M+H-H2O]+ 382.05122 181.4
[M+HCOO]- 444.05216 214.3
[M+CH3COO]- 458.06781 227.9
[M+Na-2H]- 420.02863 195.1
[M]+ 399.05341 195.3
[M]- 399.05451 195.3
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