CID 672397

2-amino-5-methyl-4-phenylthiophene-3-carbonitrile

Structural Information

Molecular Formula
C12H10N2S
SMILES
CC1=C(C(=C(S1)N)C#N)C2=CC=CC=C2
InChI
InChI=1S/C12H10N2S/c1-8-11(9-5-3-2-4-6-9)10(7-13)12(14)15-8/h2-6H,14H2,1H3
InChIKey
PQPYGNLKAWFNAF-UHFFFAOYSA-N
Compound name
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

214.05647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06375 154.7
[M+Na]+ 237.04569 167.1
[M-H]- 213.04919 161.4
[M+NH4]+ 232.09029 173.8
[M+K]+ 253.01963 161.3
[M+H-H2O]+ 197.05373 142.2
[M+HCOO]- 259.05467 172.1
[M+CH3COO]- 273.07032 166.8
[M+Na-2H]- 235.03114 155.1
[M]+ 214.05592 150.6
[M]- 214.05702 150.6
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

patents stripe