CID 3017862

N-butyl-5-nitro-2-(2-propynyloxy)benzamide

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CCCCNC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OCC#C
InChI
InChI=1S/C14H16N2O4/c1-3-5-8-15-14(17)12-10-11(16(18)19)6-7-13(12)20-9-4-2/h2,6-7,10H,3,5,8-9H2,1H3,(H,15,17)
InChIKey
BNNHAQLPTDVJRX-UHFFFAOYSA-N
Compound name
N-butyl-5-nitro-2-prop-2-ynoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.111 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 168.1
[M+Na]+ 299.100218 175.4
[M-H]- 275.103724 169.6
[M+NH4]+ 294.144823 181.1
[M+K]+ 315.074158 168.3
[M+H-H2O]+ 259.108260 159.1
[M+HCOO]- 321.109201 186.6
[M+CH3COO]- 335.124851 202.9
[M+Na-2H]- 297.085666 170.7
[M]+ 276.11045142 163.5
[M]- 276.11154858 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe