CID 2760600

14611-44-0

Structural Information

Molecular Formula
C12H15N
SMILES
CC1=CC(=C(C(=C1C)CC#N)C)C
InChI
InChI=1S/C12H15N/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5H2,1-4H3
InChIKey
RGNMZRMZCWNPPU-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

173.12045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.127726 136.5
[M+Na]+ 196.109668 148.4
[M-H]- 172.113174 140.9
[M+NH4]+ 191.154273 156.1
[M+K]+ 212.083608 145.0
[M+H-H2O]+ 156.117710 125.3
[M+HCOO]- 218.118651 156.7
[M+CH3COO]- 232.134301 198.0
[M+Na-2H]- 194.095116 140.6
[M]+ 173.11990142 133.9
[M]- 173.12099858 133.9
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