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]+ 231.14918 153.2
[M+Na]+ 253.13112 165.0
[M-H]- 229.13462 157.6
[M+NH4]+ 248.17572 174.4
[M+K]+ 269.10506 159.1
[M+H-H2O]+ 213.13916 142.0
[M+HCOO]- 275.14010 171.7
[M+CH3COO]- 289.15575 204.0
[M+Na-2H]- 251.11657 159.3
[M]+ 230.14135 149.7
[M]- 230.14245 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.