CID 113634

104516-98-5

Structural Information

Molecular Formula

C₁₀H₁₅N

SMILES

CC1CC2CC1C(C2C#N)C

InChI

InChI=1S/C10H15N/c1-6-3-8-4-9(6)7(2)10(8)5-11/h6-10H,3-4H2,1-2H3

InChIKey

ATDWYOCIMWIYAC-UHFFFAOYSA-N

Compound name

3,5-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 149.12045 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	150.127726	134.7
[M+Na]+	172.109668	146.0
[M-H]-	148.113174	137.9
[M+NH4]+	167.154273	159.3
[M+K]+	188.083608	140.7
[M+H-H2O]+	132.117710	124.5
[M+HCOO]-	194.118651	152.6
[M+CH3COO]-	208.134301	191.7
[M+Na-2H]-	170.095116	137.1
[M]+	149.11990142	129.3
[M]-	149.12099858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe