CID 72095

Parsalmide

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CCCCNC(=O)C1=C(C=CC(=C1)N)OCC#C
InChI
InChI=1S/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)
InChIKey
DXHYQIJBUNRPJT-UHFFFAOYSA-N
Compound name
5-amino-N-butyl-2-prop-2-ynoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4720
Patents

246.13683 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 160.1
[M+Na]+ 269.12605 168.0
[M-H]- 245.12955 161.3
[M+NH4]+ 264.17065 174.7
[M+K]+ 285.09999 164.0
[M+H-H2O]+ 229.13409 147.2
[M+HCOO]- 291.13503 178.0
[M+CH3COO]- 305.15068 205.9
[M+Na-2H]- 267.11150 161.4
[M]+ 246.13628 155.1
[M]- 246.13738 155.1
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