CID 108947

60468-54-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

185.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 135.4
[M+Na]+ 208.01357 144.5
[M-H]- 184.01707 139.4
[M+NH4]+ 203.05817 155.7
[M+K]+ 223.98751 137.4
[M+H-H2O]+ 168.02161 135.8
[M+HCOO]- 230.02255 156.9
[M+CH3COO]- 244.03820 175.8
[M+Na-2H]- 205.99902 142.8
[M]+ 185.02380 136.7
[M]- 185.02490 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