CID 135337197

9000-85-5

Structural Information

Molecular Formula

C₂₄H₂₅BrN₂O₃S

SMILES

CC(C)(C)OC(=O)CC1(CC2=CC=CC=C2C1)C(=O)N(C)C3=NC4=C(S3)C=CC(=C4)Br

InChI

InChI=1S/C24H25BrN2O3S/c1-23(2,3)30-20(28)14-24(12-15-7-5-6-8-16(15)13-24)21(29)27(4)22-26-18-11-17(25)9-10-19(18)31-22/h5-11H,12-14H2,1-4H3

InChIKey

MPGUPZJOAFZEMZ-UHFFFAOYSA-N

Compound name

tert-butyl 2-[2-[(5-bromo-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 500.07693 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	501.084206	210.6
[M+Na]+	523.066148	221.2
[M-H]-	499.069654	221.9
[M+NH4]+	518.110753	228.7
[M+K]+	539.040088	210.9
[M+H-H2O]+	483.074190	211.1
[M+HCOO]-	545.075131	223.5
[M+CH3COO]-	559.090781	235.2
[M+Na-2H]-	521.051596	212.1
[M]+	500.07638142	236.7
[M]-	500.07747858	236.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.