CID 427537

3-amino-4-methylbenzene-1-sulfonyl fluoride

Structural Information

Molecular Formula
C7H8FNO2S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)F)N
InChI
InChI=1S/C7H8FNO2S/c1-5-2-3-6(4-7(5)9)12(8,10)11/h2-4H,9H2,1H3
InChIKey
GMDFYZFNDARUTP-UHFFFAOYSA-N
Compound name
3-amino-4-methylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

189.02597 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.03325 133.7
[M+Na]+ 212.01519 143.7
[M-H]- 188.01869 136.5
[M+NH4]+ 207.05979 153.7
[M+K]+ 227.98913 140.4
[M+H-H2O]+ 172.02323 127.6
[M+HCOO]- 234.02417 152.0
[M+CH3COO]- 248.03982 181.0
[M+Na-2H]- 210.00064 137.6
[M]+ 189.02542 133.8
[M]- 189.02652 133.8
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