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]+ 249.069226 153.5
[M+Na]+ 271.051168 159.1
[M-H]- 247.054674 159.9
[M+NH4]+ 266.095773 171.2
[M+K]+ 287.025108 151.3
[M+H-H2O]+ 231.059210 151.0
[M+HCOO]- 293.060151 174.4
[M+CH3COO]- 307.075801 187.0
[M+Na-2H]- 269.036616 156.1
[M]+ 248.06140142 151.3
[M]- 248.06249858 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.