CID 97975

Dtxsid901243448

Structural Information

Molecular Formula
C14H19NO
SMILES
CC1=CC=C(C=C1)C(CCC#N)OC(C)C
InChI
InChI=1S/C14H19NO/c1-11(2)16-14(5-4-10-15)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3
InChIKey
AFVNASUMPFJDPV-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-4-propan-2-yloxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.14667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.15395 152.0
[M+Na]+ 240.13589 160.0
[M-H]- 216.13939 154.9
[M+NH4]+ 235.18049 168.8
[M+K]+ 256.10983 157.1
[M+H-H2O]+ 200.14393 139.3
[M+HCOO]- 262.14487 169.9
[M+CH3COO]- 276.16052 203.6
[M+Na-2H]- 238.12134 154.3
[M]+ 217.14612 149.0
[M]- 217.14722 149.0
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.