CID 63749689

3-(difluoromethyl)-4-methanesulfonylaniline hydrochloride

Structural Information

Molecular Formula
C8H9F2NO2S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)N)C(F)F
InChI
InChI=1S/C8H9F2NO2S/c1-14(12,13)7-3-2-5(11)4-6(7)8(9)10/h2-4,8H,11H2,1H3
InChIKey
MAIFMIFCQAAVRF-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-4-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.03221 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03949 140.3
[M+Na]+ 244.02143 149.6
[M-H]- 220.02493 141.6
[M+NH4]+ 239.06603 158.8
[M+K]+ 259.99537 146.2
[M+H-H2O]+ 204.02947 133.1
[M+HCOO]- 266.03041 156.2
[M+CH3COO]- 280.04606 187.6
[M+Na-2H]- 242.00688 142.2
[M]+ 221.03166 139.0
[M]- 221.03276 139.0
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