CID 395460

138564-59-7

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C#N
InChI
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
InChIKey
NPXUFPFFHANGDL-UHFFFAOYSA-N
Compound name
5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

282
Patents

259.04153 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.048806 167.9
[M+Na]+ 282.030748 177.7
[M-H]- 258.034254 174.3
[M+NH4]+ 277.075353 183.9
[M+K]+ 298.004688 169.1
[M+H-H2O]+ 242.038790 158.4
[M+HCOO]- 304.039731 186.1
[M+CH3COO]- 318.055381 201.7
[M+Na-2H]- 280.016196 170.0
[M]+ 259.04098142 162.6
[M]- 259.04207858 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe