CID 38545

Benzylamine, o-bromo-n-ethyl-n-(3-iodopropyl)-, oxalate

Structural Information

Molecular Formula
C12H17BrIN
SMILES
CCN(CCCI)CC1=CC=CC=C1Br
InChI
InChI=1S/C12H17BrIN/c1-2-15(9-5-8-14)10-11-6-3-4-7-12(11)13/h3-4,6-7H,2,5,8-10H2,1H3
InChIKey
UCXLHUBQWMAJPW-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)methyl]-N-ethyl-3-iodopropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.95892 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.96620 168.4
[M+Na]+ 403.94814 170.8
[M-H]- 379.95164 168.3
[M+NH4]+ 398.99274 183.8
[M+K]+ 419.92208 165.7
[M+H-H2O]+ 363.95618 163.3
[M+HCOO]- 425.95712 185.4
[M+CH3COO]- 439.97277 208.9
[M+Na-2H]- 401.93359 162.2
[M]+ 380.95837 184.9
[M]- 380.95947 184.9
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.