CID 30602370

3-hydroxy-4-nitro-n-(prop-2-yn-1-yl)benzamide

Structural Information

Molecular Formula
C10H8N2O4
SMILES
C#CCNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C10H8N2O4/c1-2-5-11-10(14)7-3-4-8(12(15)16)9(13)6-7/h1,3-4,6,13H,5H2,(H,11,14)
InChIKey
OIIDZXGMNOWFCF-UHFFFAOYSA-N
Compound name
3-hydroxy-4-nitro-N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.055676 152.6
[M+Na]+ 243.037618 161.0
[M-H]- 219.041124 153.5
[M+NH4]+ 238.082223 167.0
[M+K]+ 259.011558 154.1
[M+H-H2O]+ 203.045660 144.5
[M+HCOO]- 265.046601 170.9
[M+CH3COO]- 279.062251 189.6
[M+Na-2H]- 241.023066 156.5
[M]+ 220.04785142 145.0
[M]- 220.04894858 145.0
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

No patent data available for this compound.