CID 77558

3954-73-2

Structural Information

Molecular Formula
C12H14ClF3NO4PS
SMILES
CP(=S)(OCCCCCl)OC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C12H14ClF3NO4PS/c1-22(23,20-7-3-2-6-13)21-9-4-5-11(17(18)19)10(8-9)12(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKey
RMCKJMQDQHLYFV-UHFFFAOYSA-N
Compound name
4-chlorobutoxy-methyl-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.00217 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.00945 175.9
[M+Na]+ 413.99139 182.8
[M-H]- 389.99489 174.9
[M+NH4]+ 409.03599 188.7
[M+K]+ 429.96533 173.9
[M+H-H2O]+ 373.99943 170.3
[M+HCOO]- 436.00037 190.8
[M+CH3COO]- 450.01602 209.4
[M+Na-2H]- 411.97684 178.3
[M]+ 391.00162 178.7
[M]- 391.00272 178.7
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.