CID 520631

1,3-dichloro-2-ethylbenzene

Structural Information

Molecular Formula
C8H8Cl2
SMILES
CCC1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C8H8Cl2/c1-2-6-7(9)4-3-5-8(6)10/h3-5H,2H2,1H3
InChIKey
NUDVJQOVBFONPG-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

650
Patents

174.0003 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00758 130.4
[M+Na]+ 196.98952 146.6
[M+NH4]+ 192.03412 141.1
[M+K]+ 212.96346 137.7
[M-H]- 172.99302 133.8
[M+Na-2H]- 194.97497 139.2
[M]+ 173.99975 134.5
[M]- 174.00085 134.5
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