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

48
Patents

184.03065 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.037926 133.1
[M+Na]+ 207.019868 140.9
[M-H]- 183.023374 136.9
[M+NH4]+ 202.064473 152.3
[M+K]+ 222.993808 133.9
[M+H-H2O]+ 167.027910 131.7
[M+HCOO]- 229.028851 154.3
[M+CH3COO]- 243.044501 176.6
[M+Na-2H]- 205.005316 138.1
[M]+ 184.03010142 131.7
[M]- 184.03119858 131.7
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