CID 643320

2-nitro-5-(propylthio)aniline

Structural Information

Molecular Formula
C9H12N2O2S
SMILES
CCCSC1=CC(=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3
InChIKey
NLCPQMUVBQILMA-UHFFFAOYSA-N
Compound name
2-nitro-5-propylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

212.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.069226 142.4
[M+Na]+ 235.051168 149.3
[M-H]- 211.054674 145.8
[M+NH4]+ 230.095773 160.5
[M+K]+ 251.025108 141.8
[M+H-H2O]+ 195.059210 140.6
[M+HCOO]- 257.060151 162.9
[M+CH3COO]- 271.075801 182.7
[M+Na-2H]- 233.036616 146.4
[M]+ 212.06140142 141.7
[M]- 212.06249858 141.7
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