CID 4516976

2',6'-dinitro-4'-(trifluoromethyl)methanesulfonanilide

Structural Information

Molecular Formula
C8H6F3N3O6S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3N3O6S/c1-21(19,20)12-7-5(13(15)16)2-4(8(9,10)11)3-6(7)14(17)18/h2-3,12H,1H3
InChIKey
JGXUHUJGYWAUGQ-UHFFFAOYSA-N
Compound name
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

328.99295 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.00023 156.3
[M+Na]+ 351.98217 162.6
[M-H]- 327.98567 156.5
[M+NH4]+ 347.02677 186.5
[M+K]+ 367.95611 151.4
[M+H-H2O]+ 311.99021 156.3
[M+HCOO]- 373.99115 202.2
[M+CH3COO]- 388.00680 193.6
[M+Na-2H]- 349.96762 165.9
[M]+ 328.99240 150.8
[M]- 328.99350 150.8
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