CID 58001402

6502-18-7

Structural Information

Molecular Formula
C11H12
SMILES
CC1=CC=CC=C1CCC#C
InChI
InChI=1S/C11H12/c1-3-4-8-11-9-6-5-7-10(11)2/h1,5-7,9H,4,8H2,2H3
InChIKey
DXUJGWXHZOSBKG-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

144.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 130.8
[M+Na]+ 167.08312 141.3
[M-H]- 143.08662 133.2
[M+NH4]+ 162.12772 150.4
[M+K]+ 183.05706 136.8
[M+H-H2O]+ 127.09116 119.7
[M+HCOO]- 189.09210 149.2
[M+CH3COO]- 203.10775 185.6
[M+Na-2H]- 165.06857 136.6
[M]+ 144.09335 125.9
[M]- 144.09445 125.9
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

patents stripe