CID 204716

Wv 0029

Structural Information

Molecular Formula
C17H27BrClNO
SMILES
CC1=CC(=C(C=C1Cl)C(C)C)OCCN(CCBr)C(C)C
InChI
InChI=1S/C17H27BrClNO/c1-12(2)15-11-16(19)14(5)10-17(15)21-9-8-20(7-6-18)13(3)4/h10-13H,6-9H2,1-5H3
InChIKey
FUDZJQHWBOJUQI-UHFFFAOYSA-N
Compound name
N-(2-bromoethyl)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.09644 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10372 183.1
[M+Na]+ 398.08566 192.7
[M-H]- 374.08916 189.9
[M+NH4]+ 393.13026 200.9
[M+K]+ 414.05960 180.1
[M+H-H2O]+ 358.09370 182.1
[M+HCOO]- 420.09464 197.8
[M+CH3COO]- 434.11029 222.1
[M+Na-2H]- 396.07111 182.7
[M]+ 375.09589 207.7
[M]- 375.09699 207.7
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

No patent data available for this compound.