CID 13573567

3-methyl-2-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
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

literature stripe

Patent stripe

patents stripe