CID 63033488

74331-72-9

Structural Information

Molecular Formula
C9H7Cl
SMILES
CC1=C(C=C(C=C1)Cl)C#C
InChI
InChI=1S/C9H7Cl/c1-3-8-6-9(10)5-4-7(8)2/h1,4-6H,2H3
InChIKey
QQHSALVTGUSGAV-UHFFFAOYSA-N
Compound name
4-chloro-2-ethynyl-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

150.02362 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03090 125.0
[M+Na]+ 173.01284 140.1
[M+NH4]+ 168.05744 131.7
[M+K]+ 188.98678 129.4
[M-H]- 149.01634 120.4
[M+Na-2H]- 170.99829 130.7
[M]+ 150.02307 125.5
[M]- 150.02417 125.5
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