CID 70403143

Methyl 4-chloro-3-methyl-5-nitrobenzoate

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
CC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C9H8ClNO4/c1-5-3-6(9(12)15-2)4-7(8(5)10)11(13)14/h3-4H,1-2H3
InChIKey
SOZUENKOINTEGW-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

229.01419 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02147 143.6
[M+Na]+ 252.00341 153.1
[M-H]- 228.00691 148.0
[M+NH4]+ 247.04801 162.2
[M+K]+ 267.97735 146.7
[M+H-H2O]+ 212.01145 143.9
[M+HCOO]- 274.01239 164.5
[M+CH3COO]- 288.02804 183.0
[M+Na-2H]- 249.98886 149.1
[M]+ 229.01364 147.1
[M]- 229.01474 147.1
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