CID 13208479

1-chloro-4-methoxybut-2-yne

Structural Information

Molecular Formula
C5H7ClO
SMILES
COCC#CCCl
InChI
InChI=1S/C5H7ClO/c1-7-5-3-2-4-6/h4-5H2,1H3
InChIKey
VTLCLYKXNBWOJM-UHFFFAOYSA-N
Compound name
1-chloro-4-methoxybut-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

118.01854 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.02582 117.6
[M+Na]+ 141.00776 128.8
[M-H]- 117.01126 117.7
[M+NH4]+ 136.05236 139.0
[M+K]+ 156.98170 125.9
[M+H-H2O]+ 101.01580 108.7
[M+HCOO]- 163.01674 132.6
[M+CH3COO]- 177.03239 176.8
[M+Na-2H]- 138.99321 124.6
[M]+ 118.01799 115.6
[M]- 118.01909 115.6
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