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

75
Patents

165.04259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 130.0
[M+Na]+ 188.03181 138.8
[M-H]- 164.03531 134.5
[M+NH4]+ 183.07641 150.2
[M+K]+ 204.00575 133.4
[M+H-H2O]+ 148.03985 129.3
[M+HCOO]- 210.04079 156.5
[M+CH3COO]- 224.05644 172.9
[M+Na-2H]- 186.01726 138.2
[M]+ 165.04204 130.0
[M]- 165.04314 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