CID 3076207

Brn 4755213

Structural Information

Molecular Formula
C19H26BrNO2
SMILES
CCCCN(CCCC)CC#CCOC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C19H26BrNO2/c1-3-5-13-21(14-6-4-2)15-7-8-16-23-19(22)17-9-11-18(20)12-10-17/h9-12H,3-6,13-16H2,1-2H3
InChIKey
MDCVXLAINGCXCI-UHFFFAOYSA-N
Compound name
4-(dibutylamino)but-2-ynyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1147 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12198 181.7
[M+Na]+ 402.10392 191.3
[M-H]- 378.10742 184.8
[M+NH4]+ 397.14852 196.0
[M+K]+ 418.07786 178.4
[M+H-H2O]+ 362.11196 173.2
[M+HCOO]- 424.11290 198.4
[M+CH3COO]- 438.12855 223.1
[M+Na-2H]- 400.08937 182.6
[M]+ 379.11415 197.2
[M]- 379.11525 197.2
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.