CID 75368

2346-99-8

Structural Information

Molecular Formula
C13H18ClO3PS
SMILES
COP(=O)(OC1CCCCC1)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H18ClO3PS/c1-16-18(15,17-12-5-3-2-4-6-12)19-13-9-7-11(14)8-10-13/h7-10,12H,2-6H2,1H3
InChIKey
NDRKNOADOZHUQR-UHFFFAOYSA-N
Compound name
1-chloro-4-[cyclohexyloxy(methoxy)phosphoryl]sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

121
Patents

320.04028 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04756 166.4
[M+Na]+ 343.02950 172.0
[M-H]- 319.03300 171.4
[M+NH4]+ 338.07410 182.5
[M+K]+ 359.00344 168.1
[M+H-H2O]+ 303.03754 157.9
[M+HCOO]- 365.03848 182.2
[M+CH3COO]- 379.05413 201.3
[M+Na-2H]- 341.01495 165.8
[M]+ 320.03973 169.8
[M]- 320.04083 169.8
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