CID 65724

Verbenone

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C

InChI

InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

InChIKey

DCSCXTJOXBUFGB-SFYZADRCSA-N

Compound name

(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 134
References: 4910
Patents: 150.10446 Da
Monoisotopic Mass: 1.6
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]+	151.11174	128.1
[M+Na]+	173.09368	135.9
[M+NH4]+	168.13828	136.6
[M+K]+	189.06762	129.1
[M-H]-	149.09718	124.9
[M+Na-2H]-	171.07913	127.5
[M]+	150.10391	127.4
[M]-	150.10501	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe