CID 118990552

1-(chloromethyl)-2,4-dimethyl-5-nitrobenzene

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CC1=CC(=C(C=C1CCl)[N+](=O)[O-])C
InChI
InChI=1S/C9H10ClNO2/c1-6-3-7(2)9(11(12)13)4-8(6)5-10/h3-4H,5H2,1-2H3
InChIKey
DKHXIHWDJSBNLO-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2,4-dimethyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.04001 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04729 139.6
[M+Na]+ 222.02923 149.1
[M-H]- 198.03273 143.7
[M+NH4]+ 217.07383 159.6
[M+K]+ 238.00317 141.8
[M+H-H2O]+ 182.03727 140.0
[M+HCOO]- 244.03821 160.7
[M+CH3COO]- 258.05386 180.0
[M+Na-2H]- 220.01468 145.8
[M]+ 199.03946 141.6
[M]- 199.04056 141.6
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

No patent data available for this compound.