CID 90220221

1613616-17-3

Structural Information

Molecular Formula
C7H6FNO2S
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])S)F
InChI
InChI=1S/C7H6FNO2S/c1-4-2-5(8)7(12)3-6(4)9(10)11/h2-3,12H,1H3
InChIKey
WESOJUWALWTGGQ-UHFFFAOYSA-N
Compound name
2-fluoro-4-methyl-5-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

187.01033 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.01761 130.8
[M+Na]+ 209.99955 140.4
[M-H]- 186.00305 134.3
[M+NH4]+ 205.04415 150.8
[M+K]+ 225.97349 133.7
[M+H-H2O]+ 170.00759 129.2
[M+HCOO]- 232.00853 150.6
[M+CH3COO]- 246.02418 176.6
[M+Na-2H]- 207.98500 135.1
[M]+ 187.00978 130.6
[M]- 187.01088 130.6
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