CID 3067922

Brn 5036631

Structural Information

Molecular Formula
C14H15N2PS
SMILES
C1NC2=CC=CC=C2NCP1(=S)C3=CC=CC=C3
InChI
InChI=1S/C14H15N2PS/c18-17(12-6-2-1-3-7-12)10-15-13-8-4-5-9-14(13)16-11-17/h1-9,15-16H,10-11H2
InChIKey
RRHDWIFMDKEMPL-UHFFFAOYSA-N
Compound name
3-phenyl-3-sulfanylidene-1,2,4,5-tetrahydro-1,5,3lambda5-benzodiazaphosphepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06937 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07665 160.9
[M+Na]+ 297.05859 166.2
[M-H]- 273.06209 162.5
[M+NH4]+ 292.10319 175.5
[M+K]+ 313.03253 163.4
[M+H-H2O]+ 257.06663 151.0
[M+HCOO]- 319.06757 176.5
[M+CH3COO]- 333.08322 169.8
[M+Na-2H]- 295.04404 161.8
[M]+ 274.06882 153.2
[M]- 274.06992 153.2
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.