CID 15958979

Schembl12230024

Structural Information

Molecular Formula
C21H20ClN4O3P
SMILES
CN1C=NC=C1CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)P(=O)(C4=CC=CC=C4)OC
InChI
InChI=1S/C21H20ClN4O3P/c1-26-13-23-11-15(26)12-24-21(27)19-20(17-10-14(22)8-9-18(17)25-19)30(28,29-2)16-6-4-3-5-7-16/h3-11,13,25H,12H2,1-2H3,(H,24,27)
InChIKey
ZCWVHRMXGYDYOS-UHFFFAOYSA-N
Compound name
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

442.09616 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10344 202.7
[M+Na]+ 465.08538 210.8
[M-H]- 441.08888 208.6
[M+NH4]+ 460.12998 212.4
[M+K]+ 481.05932 204.6
[M+H-H2O]+ 425.09342 190.7
[M+HCOO]- 487.09436 222.3
[M+CH3COO]- 501.11001 227.0
[M+Na-2H]- 463.07083 200.6
[M]+ 442.09561 207.8
[M]- 442.09671 207.8
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

patents stripe