CID 206144

Brn 3000661

Structural Information

Molecular Formula
C15H21BrN2O4
SMILES
CCN(CC)CCNC(=O)COC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C15H21BrN2O4/c1-3-18(4-2)8-7-17-14(19)10-22-13-6-5-11(16)9-12(13)15(20)21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKey
LBGJJXPYDLOAFP-UHFFFAOYSA-N
Compound name
5-bromo-2-[2-[2-(diethylamino)ethylamino]-2-oxoethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.06848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07576 178.0
[M+Na]+ 395.05770 184.9
[M-H]- 371.06120 183.2
[M+NH4]+ 390.10230 193.0
[M+K]+ 411.03164 174.4
[M+H-H2O]+ 355.06574 174.8
[M+HCOO]- 417.06668 197.8
[M+CH3COO]- 431.08233 218.2
[M+Na-2H]- 393.04315 179.4
[M]+ 372.06793 199.4
[M]- 372.06903 199.4
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.