CID 211068

22169-32-0

Structural Information

Molecular Formula
C14H18N2O
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN)C#N)C
InChI
InChI=1S/C14H18N2O/c1-13(2)11-6-3-4-7-12(11)14(10-16,17-13)8-5-9-15/h3-4,6-7H,5,8-9,15H2,1-2H3
InChIKey
ULRZXLPKDLHYEP-UHFFFAOYSA-N
Compound name
1-(3-aminopropyl)-3,3-dimethyl-2-benzofuran-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1419 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.149176 153.2
[M+Na]+ 253.131118 165.0
[M-H]- 229.134624 157.6
[M+NH4]+ 248.175723 174.4
[M+K]+ 269.105058 159.1
[M+H-H2O]+ 213.139160 142.0
[M+HCOO]- 275.140101 171.7
[M+CH3COO]- 289.155751 204.0
[M+Na-2H]- 251.116566 159.3
[M]+ 230.14135142 149.7
[M]- 230.14244858 149.7
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.