CID 44119423

834884-94-5

Structural Information

Molecular Formula
C18H25BrN2O4
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)15(16(22)23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H,22,23)
InChIKey
MULAGSYVTBFWGO-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.09976 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10704 181.1
[M+Na]+ 435.08898 185.8
[M-H]- 411.09248 186.4
[M+NH4]+ 430.13358 191.4
[M+K]+ 451.06292 180.9
[M+H-H2O]+ 395.09702 178.8
[M+HCOO]- 457.09796 190.6
[M+CH3COO]- 471.11361 215.8
[M+Na-2H]- 433.07443 181.6
[M]+ 412.09921 194.1
[M]- 412.10031 194.1
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

patents stripe