CID 170426

(4-isobutylphenyl)acetonitrile

Structural Information

Molecular Formula
C12H15N
SMILES
CC(C)CC1=CC=C(C=C1)CC#N
InChI
InChI=1S/C12H15N/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7,9H2,1-2H3
InChIKey
INYXZKUEDMCFSU-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

173.12045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.127726 140.1
[M+Na]+ 196.109668 149.3
[M-H]- 172.113174 143.3
[M+NH4]+ 191.154273 158.7
[M+K]+ 212.083608 145.9
[M+H-H2O]+ 156.117710 128.0
[M+HCOO]- 218.118651 159.3
[M+CH3COO]- 232.134301 195.7
[M+Na-2H]- 194.095116 144.6
[M]+ 173.11990142 135.8
[M]- 173.12099858 135.8
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