CID 12654145

2-methyl-5-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

165.04259 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe