CID 5020678

1464-98-8

Structural Information

Molecular Formula
C10H9NO
SMILES
C#CCNC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H9NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,11,12)
InChIKey
GWISAVFRFTWMQK-UHFFFAOYSA-N
Compound name
N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

159.06842 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 137.2
[M+Na]+ 182.05764 146.2
[M-H]- 158.06114 139.1
[M+NH4]+ 177.10224 155.2
[M+K]+ 198.03158 142.3
[M+H-H2O]+ 142.06568 125.2
[M+HCOO]- 204.06662 155.9
[M+CH3COO]- 218.08227 187.2
[M+Na-2H]- 180.04309 142.6
[M]+ 159.06787 130.7
[M]- 159.06897 130.7
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