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

99
Patents

212.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06923 142.4
[M+Na]+ 235.05117 149.3
[M-H]- 211.05467 145.8
[M+NH4]+ 230.09577 160.5
[M+K]+ 251.02511 141.8
[M+H-H2O]+ 195.05921 140.6
[M+HCOO]- 257.06015 162.9
[M+CH3COO]- 271.07580 182.7
[M+Na-2H]- 233.03662 146.4
[M]+ 212.06140 141.7
[M]- 212.06250 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