CID 483997

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

Structural Information

Molecular Formula
C13H10Cl3N2OPS
SMILES
C1=CC=C(C=C1)SC2=CC3=C(C=C2)NP(=O)(N3)C(Cl)(Cl)Cl
InChI
InChI=1S/C13H10Cl3N2OPS/c14-13(15,16)20(19)17-11-7-6-10(8-12(11)18-20)21-9-4-2-1-3-5-9/h1-8H,(H2,17,18,19)
InChIKey
SMLOTXDEUQICRW-UHFFFAOYSA-N
Compound name
5-phenylsulfanyl-2-(trichloromethyl)-1,3-dihydro-1,3,2lambda5-benzodiazaphosphole 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.9317 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.93898 171.5
[M+Na]+ 400.92092 181.7
[M-H]- 376.92442 172.3
[M+NH4]+ 395.96552 187.0
[M+K]+ 416.89486 173.8
[M+H-H2O]+ 360.92896 164.5
[M+HCOO]- 422.92990 174.3
[M+CH3COO]- 436.94555 180.8
[M+Na-2H]- 398.90637 171.4
[M]+ 377.93115 173.2
[M]- 377.93225 173.2
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.