CID 13753998

3-methyl-5-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

165.04259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 130.0
[M+Na]+ 188.031808 138.8
[M-H]- 164.035314 134.5
[M+NH4]+ 183.076413 150.2
[M+K]+ 204.005748 133.4
[M+H-H2O]+ 148.039850 129.3
[M+HCOO]- 210.040791 156.5
[M+CH3COO]- 224.056441 172.9
[M+Na-2H]- 186.017256 138.2
[M]+ 165.04204142 130.0
[M]- 165.04313858 130.0
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

patents stripe