CID 12720

1-buten-3-yne

Structural Information

Molecular Formula
C4H4
SMILES
C=CC#C
InChI
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2
InChIKey
WFYPICNXBKQZGB-UHFFFAOYSA-N
Compound name
but-1-en-3-yne
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

45
References

11738
Patents

52.0313 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 53.038576 105.2
[M+Na]+ 75.020518 116.0
[M-H]- 51.024024 105.6
[M+NH4]+ 70.065123 127.9
[M+K]+ 90.994458 114.6
[M+H-H2O]+ 35.028560 95.9
[M+HCOO]- 97.029501 124.4
[M+CH3COO]- 111.04515 169.3
[M+Na-2H]- 73.005966 113.1
[M]+ 52.030751 99.5
[M]- 52.031849 99.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe