CID 483989

Methyl carbamato-2,3-dihydro-5-thiophenoxy-1h-1,3,2-benzodiazaphosphole 2-oxide

Structural Information

Molecular Formula
C14H14N3O3PS
SMILES
COC(=O)NP1(=O)NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C14H14N3O3PS/c1-20-14(18)17-21(19)15-12-8-7-11(9-13(12)16-21)22-10-5-3-2-4-6-10/h2-9H,1H3,(H3,15,16,17,18,19)
InChIKey
IOMWNZSGSCYSPW-UHFFFAOYSA-N
Compound name
methyl N-(2-oxo-5-phenylsulfanyl-1,3-dihydro-1,3,2lambda5-benzodiazaphosphol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04935 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05663 168.7
[M+Na]+ 358.03857 175.8
[M-H]- 334.04207 170.1
[M+NH4]+ 353.08317 183.6
[M+K]+ 374.01251 170.8
[M+H-H2O]+ 318.04661 159.1
[M+HCOO]- 380.04755 188.0
[M+CH3COO]- 394.06320 202.0
[M+Na-2H]- 356.02402 169.1
[M]+ 335.04880 168.9
[M]- 335.04990 168.9
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.