CID 23439487

329926-67-2

Structural Information

Molecular Formula

C₇H₇FN₂O₂S

SMILES

CSC1=C(C(=C(C=C1)[N+](=O)[O-])N)F

InChI

InChI=1S/C7H7FN2O2S/c1-13-5-3-2-4(10(11)12)7(9)6(5)8/h2-3H,9H2,1H3

InChIKey

JTMKLXVPDXWBMO-UHFFFAOYSA-N

Compound name

2-fluoro-3-methylsulfanyl-6-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 202.02122 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.028496	134.6
[M+Na]+	225.010438	143.2
[M-H]-	201.013944	137.2
[M+NH4]+	220.055043	153.2
[M+K]+	240.984378	135.8
[M+H-H2O]+	185.018480	132.4
[M+HCOO]-	247.019421	154.6
[M+CH3COO]-	261.035071	180.5
[M+Na-2H]-	222.995886	138.4
[M]+	202.02067142	132.5
[M]-	202.02176858	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe