CID 12522037

3-tert-butyl-2-hydroxy-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-11(2,3)9-5-8(12(15)16)4-7(6-13)10(9)14/h4-6,14H,1-3H3
InChIKey
OLYRNMCCQKIUMA-UHFFFAOYSA-N
Compound name
3-tert-butyl-2-hydroxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

223.08446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 146.0
[M+Na]+ 246.07368 154.4
[M-H]- 222.07718 149.3
[M+NH4]+ 241.11828 163.6
[M+K]+ 262.04762 148.4
[M+H-H2O]+ 206.08172 145.7
[M+HCOO]- 268.08266 168.7
[M+CH3COO]- 282.09831 182.0
[M+Na-2H]- 244.05913 153.1
[M]+ 223.08391 146.4
[M]- 223.08501 146.4
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