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

4
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 127.6
[M+Na]+ 173.01284 140.5
[M-H]- 149.01634 130.5
[M+NH4]+ 168.05744 148.0
[M+K]+ 188.98678 134.6
[M+H-H2O]+ 133.02088 117.8
[M+HCOO]- 195.02182 142.5
[M+CH3COO]- 209.03747 184.6
[M+Na-2H]- 170.99829 133.4
[M]+ 150.02307 124.1
[M]- 150.02417 124.1
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