CID 483998

2-(2-chloroethoxy)-5-phenylsulfanyl-1,3-dihydro-1,3,2$l^{5}-benzodiazaphosphole 2-oxide

Structural Information

Molecular Formula
C14H14ClN2O2PS
SMILES
C1=CC=C(C=C1)SC2=CC3=C(C=C2)NP(=O)(N3)OCCCl
InChI
InChI=1S/C14H14ClN2O2PS/c15-8-9-19-20(18)16-13-7-6-12(10-14(13)17-20)21-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18)
InChIKey
IRUZYUMGNHZMFI-UHFFFAOYSA-N
Compound name
2-(2-chloroethoxy)-5-phenylsulfanyl-1,3-dihydro-1,3,2lambda5-benzodiazaphosphole 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0202 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02748 167.7
[M+Na]+ 363.00942 176.9
[M-H]- 339.01292 169.3
[M+NH4]+ 358.05402 184.0
[M+K]+ 378.98336 169.9
[M+H-H2O]+ 323.01746 158.9
[M+HCOO]- 385.01840 182.3
[M+CH3COO]- 399.03405 178.1
[M+Na-2H]- 360.99487 167.6
[M]+ 340.01965 170.6
[M]- 340.02075 170.6
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.