CID 97108

73713-80-1

Structural Information

Molecular Formula
C12H9ClNPS2
SMILES
C1=CC=C(C=C1)P2(=S)NC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C12H9ClNPS2/c13-9-6-7-12-11(8-9)14-15(16,17-12)10-4-2-1-3-5-10/h1-8H,(H,14,16)
InChIKey
MEIXQUBZUCFTLE-UHFFFAOYSA-N
Compound name
5-chloro-2-phenyl-2-sulfanylidene-3H-1,3,2lambda5-benzothiazaphosphole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.96027 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.96755 151.2
[M+Na]+ 319.94949 162.6
[M-H]- 295.95299 155.7
[M+NH4]+ 314.99409 171.9
[M+K]+ 335.92343 154.9
[M+H-H2O]+ 279.95753 144.4
[M+HCOO]- 341.95847 164.0
[M+CH3COO]- 355.97412 163.6
[M+Na-2H]- 317.93494 150.8
[M]+ 296.95972 153.1
[M]- 296.96082 153.1
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.