CID 105232

Benzene, 1-[2-(2-chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)-

Structural Information

Molecular Formula
C18H29ClO2
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCCl
InChI
InChI=1S/C18H29ClO2/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9H,10-14H2,1-5H3
InChIKey
FITQCDWGUKECBJ-UHFFFAOYSA-N
Compound name
1-[2-(2-chloroethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

312.1856 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19288 177.8
[M+Na]+ 335.17482 184.1
[M-H]- 311.17832 180.7
[M+NH4]+ 330.21942 194.1
[M+K]+ 351.14876 179.9
[M+H-H2O]+ 295.18286 172.3
[M+HCOO]- 357.18380 192.2
[M+CH3COO]- 371.19945 207.5
[M+Na-2H]- 333.16027 181.6
[M]+ 312.18505 185.3
[M]- 312.18615 185.3
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