CID 1798998

4-methyl-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO3
SMILES
CC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3
InChIKey
KHWGAWBXQOKXIJ-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

639
Patents

165.04259 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 130.4
[M+Na]+ 188.03181 144.5
[M+NH4]+ 183.07641 138.8
[M+K]+ 204.00575 141.0
[M-H]- 164.03531 133.7
[M+Na-2H]- 186.01726 137.3
[M]+ 165.04204 133.2
[M]- 165.04314 133.2
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