CID 10976155

3-(methylthio)-2-nitroaniline

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CSC1=CC=CC(=C1[N+](=O)[O-])N

InChI

InChI=1S/C7H8N2O2S/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,8H2,1H3

InChIKey

SGHVTQWWVZBGFN-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 184.03065 Da
Monoisotopic Mass: 2.1
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]+	185.03793	133.1
[M+Na]+	207.01987	140.9
[M-H]-	183.02337	136.9
[M+NH4]+	202.06447	152.3
[M+K]+	222.99381	133.9
[M+H-H2O]+	167.02791	131.7
[M+HCOO]-	229.02885	154.3
[M+CH3COO]-	243.04450	176.6
[M+Na-2H]-	205.00532	138.1
[M]+	184.03010	131.7
[M]-	184.03120	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe