CID 3016522

4-methyl-2-nitrobenzoyl chloride

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
CC1=CC(=C(C=C1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)7(4-5)10(12)13/h2-4H,1H3
InChIKey
NGWLWEKYLVWRNX-UHFFFAOYSA-N
Compound name
4-methyl-2-nitrobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

199.00362 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.010896 136.6
[M+Na]+ 221.992838 145.6
[M-H]- 197.996344 140.7
[M+NH4]+ 217.037443 156.1
[M+K]+ 237.966778 138.8
[M+H-H2O]+ 182.000880 137.0
[M+HCOO]- 244.001821 157.5
[M+CH3COO]- 258.017471 177.5
[M+Na-2H]- 219.978286 143.0
[M]+ 199.00307142 138.0
[M]- 199.00416858 138.0
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