CID 9997

1,3-butadiyne

Structural Information

Molecular Formula
C4H2
SMILES
C#CC#C
InChI
InChI=1S/C4H2/c1-3-4-2/h1-2H
InChIKey
LLCSWKVOHICRDD-UHFFFAOYSA-N
Compound name
buta-1,3-diyne
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

527
References

20029
Patents

50.01565 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 51.022926 122.3
[M+Na]+ 73.004868 133.2
[M-H]- 49.008374 123.9
[M+NH4]+ 68.049473 139.0
[M+K]+ 88.978808 131.0
[M+H-H2O]+ 33.012910 110.1
[M+HCOO]- 95.013851 133.3
[M+CH3COO]- 109.02950 194.0
[M+Na-2H]- 70.990316 127.0
[M]+ 50.015101 114.0
[M]- 50.016199 114.0
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