CID 19349398

120511-88-8

Structural Information

Molecular Formula
C15H18N2O
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CO)C(C)(C)C#N
InChI
InChI=1S/C15H18N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-7,18H,8H2,1-4H3
InChIKey
PLEAQICJSGOGID-UHFFFAOYSA-N
Compound name
2-[3-(2-cyanopropan-2-yl)-5-(hydroxymethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

242.1419 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.14918 173.9
[M+Na]+ 265.13112 182.9
[M-H]- 241.13462 176.8
[M+NH4]+ 260.17572 185.2
[M+K]+ 281.10506 179.5
[M+H-H2O]+ 225.13916 159.5
[M+HCOO]- 287.14010 183.0
[M+CH3COO]- 301.15575 222.6
[M+Na-2H]- 263.11657 174.7
[M]+ 242.14135 166.3
[M]- 242.14245 166.3
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