CID 17571

Colep

Structural Information

Molecular Formula
C13H12NO4PS
SMILES
CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3
InChIKey
VCLYJTVFGQHHHD-UHFFFAOYSA-N
Compound name
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

112
Patents

309.02246 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02974 163.7
[M+Na]+ 332.01168 169.5
[M-H]- 308.01518 169.6
[M+NH4]+ 327.05628 178.1
[M+K]+ 347.98562 162.3
[M+H-H2O]+ 292.01972 158.2
[M+HCOO]- 354.02066 188.8
[M+CH3COO]- 368.03631 195.6
[M+Na-2H]- 329.99713 168.4
[M]+ 309.02191 165.6
[M]- 309.02301 165.6
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

patents stripe