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

271
Patents

259.04153 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04881 167.9
[M+Na]+ 282.03075 177.7
[M-H]- 258.03425 174.3
[M+NH4]+ 277.07535 183.9
[M+K]+ 298.00469 169.1
[M+H-H2O]+ 242.03879 158.4
[M+HCOO]- 304.03973 186.1
[M+CH3COO]- 318.05538 201.7
[M+Na-2H]- 280.01620 170.0
[M]+ 259.04098 162.6
[M]- 259.04208 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.