CID 801531

173531-53-8

Structural Information

Molecular Formula
C12H9NO
SMILES
C#CCN1C=C(C2=CC=CC=C21)C=O
InChI
InChI=1S/C12H9NO/c1-2-7-13-8-10(9-14)11-5-3-4-6-12(11)13/h1,3-6,8-9H,7H2
InChIKey
DETIMAFLOAYCBG-UHFFFAOYSA-N
Compound name
1-prop-2-ynylindole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

183.06842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.075696 140.7
[M+Na]+ 206.057638 154.0
[M-H]- 182.061144 142.5
[M+NH4]+ 201.102243 160.0
[M+K]+ 222.031578 147.3
[M+H-H2O]+ 166.065680 128.2
[M+HCOO]- 228.066621 159.4
[M+CH3COO]- 242.082271 153.2
[M+Na-2H]- 204.043086 146.0
[M]+ 183.06787142 138.1
[M]- 183.06896858 138.1
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