CID 2724031

66424-91-7

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3
InChIKey
BWPZDLVOJNBEKI-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

185.02435 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 135.4
[M+Na]+ 208.013568 144.5
[M-H]- 184.017074 139.4
[M+NH4]+ 203.058173 155.7
[M+K]+ 223.987508 137.4
[M+H-H2O]+ 168.021610 135.8
[M+HCOO]- 230.022551 156.9
[M+CH3COO]- 244.038201 175.8
[M+Na-2H]- 205.999016 142.8
[M]+ 185.02380142 136.7
[M]- 185.02489858 136.7
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