CID 3061942

80018-38-8

Structural Information

Molecular Formula
C17H17Br2NO
SMILES
CCCCN=C(C1=CC=CC=C1Br)C2=C(C=CC(=C2)Br)O
InChI
InChI=1S/C17H17Br2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3
InChIKey
HAYBQFVHKOPKTG-UHFFFAOYSA-N
Compound name
4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.96768 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.97496 171.6
[M+Na]+ 431.95690 180.1
[M-H]- 407.96040 180.0
[M+NH4]+ 427.00150 186.7
[M+K]+ 447.93084 163.5
[M+H-H2O]+ 391.96494 177.6
[M+HCOO]- 453.96588 187.0
[M+CH3COO]- 467.98153 222.0
[M+Na-2H]- 429.94235 175.3
[M]+ 408.96713 205.6
[M]- 408.96823 205.6
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

No patent data available for this compound.