CID 154575282

78068-30-1

Structural Information

Molecular Formula
C15H9ClF3N3O8S
SMILES
CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H9ClF3N3O8S/c1-31(28,29)20-14(23)9-6-8(2-3-11(9)21(24)25)30-13-10(16)4-7(15(17,18)19)5-12(13)22(26)27/h2-6H,1H3,(H,20,23)
InChIKey
ONUIAAYBEYBWRZ-UHFFFAOYSA-N
Compound name
5-[2-chloro-6-nitro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.9751 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.98238 193.4
[M+Na]+ 505.96432 197.8
[M-H]- 481.96782 196.1
[M+NH4]+ 501.00892 205.2
[M+K]+ 521.93826 185.6
[M+H-H2O]+ 465.97236 192.6
[M+HCOO]- 527.97330 217.8
[M+CH3COO]- 541.98895 218.8
[M+Na-2H]- 503.94977 201.2
[M]+ 482.97455 192.1
[M]- 482.97565 192.1
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.