CID 604099

1-nitro-4-trifluoromethanesulfonylbenzene

Structural Information

Molecular Formula
C7H4F3NO4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKey
XCDAHECADGUHPH-UHFFFAOYSA-N
Compound name
1-nitro-4-(trifluoromethylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

254.98131 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.98859 142.0
[M+Na]+ 277.97053 150.8
[M-H]- 253.97403 142.5
[M+NH4]+ 273.01513 158.4
[M+K]+ 293.94447 143.8
[M+H-H2O]+ 237.97857 138.7
[M+HCOO]- 299.97951 157.6
[M+CH3COO]- 313.99516 181.8
[M+Na-2H]- 275.95598 149.6
[M]+ 254.98076 138.8
[M]- 254.98186 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe