CID 483992

(2-chloroethoxy)-n-(2-oxo-5-phenylthio(1h,3h-benzo[d]1,3,2-diazaphospholin-2-yl))carboxamide

Structural Information

Molecular Formula
C15H15ClN3O3PS
SMILES
C1=CC=C(C=C1)SC2=CC3=C(C=C2)NP(=O)(N3)NC(=O)OCCCl
InChI
InChI=1S/C15H15ClN3O3PS/c16-8-9-22-15(20)19-23(21)17-13-7-6-12(10-14(13)18-23)24-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H3,17,18,19,20,21)
InChIKey
NXLNWVJHUIXOCM-UHFFFAOYSA-N
Compound name
2-chloroethyl N-(2-oxo-5-phenylsulfanyl-1,3-dihydro-1,3,2lambda5-benzodiazaphosphol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.02603 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.03331 176.2
[M+Na]+ 406.01525 183.7
[M-H]- 382.01875 177.6
[M+NH4]+ 401.05985 190.2
[M+K]+ 421.98919 177.2
[M+H-H2O]+ 366.02329 167.3
[M+HCOO]- 428.02423 190.9
[M+CH3COO]- 442.03988 208.6
[M+Na-2H]- 404.00070 176.2
[M]+ 383.02548 178.9
[M]- 383.02658 178.9
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.