CID 161688

31037-84-0

Structural Information

Molecular Formula
C27H37Cl2NO3
SMILES
CCC(C(=O)NC1=CC(=C(C(=C1O)Cl)C)Cl)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C27H37Cl2NO3/c1-9-21(25(32)30-20-15-19(28)16(4)23(29)24(20)31)33-22-13-12-17(26(5,6)10-2)14-18(22)27(7,8)11-3/h12-15,21,31H,9-11H2,1-8H3,(H,30,32)
InChIKey
GRPPLTVZUQVNQK-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

372
Patents

493.21506 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22234 219.0
[M+Na]+ 516.20428 225.4
[M-H]- 492.20778 223.9
[M+NH4]+ 511.24888 228.0
[M+K]+ 532.17822 219.1
[M+H-H2O]+ 476.21232 213.0
[M+HCOO]- 538.21326 224.8
[M+CH3COO]- 552.22891 244.7
[M+Na-2H]- 514.18973 215.1
[M]+ 493.21451 227.6
[M]- 493.21561 227.6
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