CID 97109534

1-(benzylsulfanyl)-2-fluoro-4-nitrobenzene

Structural Information

Molecular Formula
C13H10FNO2S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(C=C2)[N+](=O)[O-])F
InChI
InChI=1S/C13H10FNO2S/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
PEKGOUYUWKERAD-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-2-fluoro-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

263.04163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.04891 153.7
[M+Na]+ 286.03085 161.1
[M-H]- 262.03435 159.4
[M+NH4]+ 281.07545 169.9
[M+K]+ 302.00479 152.2
[M+H-H2O]+ 246.03889 149.9
[M+HCOO]- 308.03983 173.2
[M+CH3COO]- 322.05548 189.3
[M+Na-2H]- 284.01630 158.2
[M]+ 263.04108 152.7
[M]- 263.04218 152.7
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