CID 3062043

80154-92-3

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
C1=CSC(=C1)C(CC2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C12H12N2O2S/c13-11(12-2-1-7-17-12)8-9-3-5-10(6-4-9)14(15)16/h1-7,11H,8,13H2
InChIKey
NSEBJFYBAOEUJT-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-1-thiophen-2-ylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 153.5
[M+Na]+ 271.05117 159.1
[M-H]- 247.05467 159.9
[M+NH4]+ 266.09577 171.2
[M+K]+ 287.02511 151.3
[M+H-H2O]+ 231.05921 151.0
[M+HCOO]- 293.06015 174.4
[M+CH3COO]- 307.07580 187.0
[M+Na-2H]- 269.03662 156.1
[M]+ 248.06140 151.3
[M]- 248.06250 151.3
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

No patent data available for this compound.