CID 15958974

Chembl3780424

Structural Information

Molecular Formula
C18H18ClN2O3P
SMILES
CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)OC)C
InChI
InChI=1S/C18H18ClN2O3P/c1-10-6-11(2)8-13(7-10)25(23,24-3)17-14-9-12(19)4-5-15(14)21-16(17)18(20)22/h4-9,21H,1-3H3,(H2,20,22)
InChIKey
JJIUDIOMHICFAJ-UHFFFAOYSA-N
Compound name
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

376.07437 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08165 187.6
[M+Na]+ 399.06359 197.9
[M-H]- 375.06709 192.5
[M+NH4]+ 394.10819 201.9
[M+K]+ 415.03753 191.7
[M+H-H2O]+ 359.07163 178.6
[M+HCOO]- 421.07257 208.7
[M+CH3COO]- 435.08822 218.3
[M+Na-2H]- 397.04904 186.0
[M]+ 376.07382 192.7
[M]- 376.07492 192.7
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