CID 165650716

2-(4-bromophenyl)-2-(3-iodopropoxy)acetonitrile

Structural Information

Molecular Formula
C11H11BrINO
SMILES
C1=CC(=CC=C1C(C#N)OCCCI)Br
InChI
InChI=1S/C11H11BrINO/c12-10-4-2-9(3-5-10)11(8-14)15-7-1-6-13/h2-5,11H,1,6-7H2
InChIKey
QXMYBZQPMTXWHV-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-(3-iodopropoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.90686 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.91414 160.6
[M+Na]+ 401.89608 166.5
[M-H]- 377.89958 158.7
[M+NH4]+ 396.94068 174.2
[M+K]+ 417.87002 160.1
[M+H-H2O]+ 361.90412 150.3
[M+HCOO]- 423.90506 175.3
[M+CH3COO]- 437.92071 211.9
[M+Na-2H]- 399.88153 155.4
[M]+ 378.90631 170.9
[M]- 378.90741 170.9
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.