CID 97107

73713-81-2

Structural Information

Molecular Formula
C13H12NPS2
SMILES
CC1=CC2=C(C=C1)NP(=S)(S2)C3=CC=CC=C3
InChI
InChI=1S/C13H12NPS2/c1-10-7-8-12-13(9-10)17-15(16,14-12)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,16)
InChIKey
SGNNWCGXIXCYNI-UHFFFAOYSA-N
Compound name
6-methyl-2-phenyl-2-sulfanylidene-3H-1,3,2lambda5-benzothiazaphosphole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0149 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.02218 150.6
[M+Na]+ 300.00412 160.9
[M-H]- 276.00762 154.8
[M+NH4]+ 295.04872 171.2
[M+K]+ 315.97806 154.3
[M+H-H2O]+ 260.01216 142.8
[M+HCOO]- 322.01310 167.5
[M+CH3COO]- 336.02875 162.8
[M+Na-2H]- 297.98957 150.0
[M]+ 277.01435 151.0
[M]- 277.01545 151.0
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.