CID 87687

18515-14-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
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

literature stripe

Patent stripe

patents stripe