CID 15959007

Schembl12229905

Structural Information

Molecular Formula
C17H16ClN2O4P
SMILES
COP(=O)(C1=CC=CC(=C1)CO)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C17H16ClN2O4P/c1-24-25(23,12-4-2-3-10(7-12)9-21)16-13-8-11(18)5-6-14(13)20-15(16)17(19)22/h2-8,20-21H,9H2,1H3,(H2,19,22)
InChIKey
WTIRELDSFFITRT-UHFFFAOYSA-N
Compound name
5-chloro-3-[[3-(hydroxymethyl)phenyl]-methoxyphosphoryl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

378.05362 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06090 185.0
[M+Na]+ 401.04284 194.1
[M-H]- 377.04634 188.4
[M+NH4]+ 396.08744 198.1
[M+K]+ 417.01678 188.1
[M+H-H2O]+ 361.05088 176.2
[M+HCOO]- 423.05182 205.2
[M+CH3COO]- 437.06747 214.1
[M+Na-2H]- 399.02829 184.6
[M]+ 378.05307 189.0
[M]- 378.05417 189.0
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.