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

28
Patents

118.01854 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.025816 117.6
[M+Na]+ 141.007758 128.8
[M-H]- 117.011264 117.7
[M+NH4]+ 136.052363 139.0
[M+K]+ 156.981698 125.9
[M+H-H2O]+ 101.015800 108.7
[M+HCOO]- 163.016741 132.6
[M+CH3COO]- 177.032391 176.8
[M+Na-2H]- 138.993206 124.6
[M]+ 118.01799142 115.6
[M]- 118.01908858 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