CID 71438396

Ns00057043

Structural Information

Molecular Formula
C6H7ClO2
SMILES
CC(CC#C)(C(=O)O)Cl
InChI
InChI=1S/C6H7ClO2/c1-3-4-6(2,7)5(8)9/h1H,4H2,2H3,(H,8,9)
InChIKey
CPWPGKIKIWOBSW-UHFFFAOYSA-N
Compound name
2-chloro-2-methylpent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

146.01346 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.020736 128.7
[M+Na]+ 169.002678 139.3
[M-H]- 145.006184 127.9
[M+NH4]+ 164.047283 148.2
[M+K]+ 184.976618 136.1
[M+H-H2O]+ 129.010720 120.3
[M+HCOO]- 191.011661 140.1
[M+CH3COO]- 205.027311 180.1
[M+Na-2H]- 166.988126 133.7
[M]+ 146.01291142 125.0
[M]- 146.01400858 125.0
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