CID 5082100

2,4-dimethyl-5-nitrobenzenesulfonyl fluoride

Structural Information

Molecular Formula
C8H8FNO4S
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)F)C
InChI
InChI=1S/C8H8FNO4S/c1-5-3-6(2)8(15(9,13)14)4-7(5)10(11)12/h3-4H,1-2H3
InChIKey
QXWWYDWHZXVCMF-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-nitrobenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.01581 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.023086 141.4
[M+Na]+ 256.005028 151.0
[M-H]- 232.008534 144.9
[M+NH4]+ 251.049633 159.3
[M+K]+ 271.978968 144.1
[M+H-H2O]+ 216.013070 139.7
[M+HCOO]- 278.014011 160.1
[M+CH3COO]- 292.029661 181.9
[M+Na-2H]- 253.990476 146.9
[M]+ 233.01526142 142.2
[M]- 233.01635858 142.2
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.