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
5
Annotation Hits

0
References

12
Patents

500.07693 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.08421 210.6
[M+Na]+ 523.06615 221.2
[M-H]- 499.06965 221.9
[M+NH4]+ 518.11075 228.7
[M+K]+ 539.04009 210.9
[M+H-H2O]+ 483.07419 211.1
[M+HCOO]- 545.07513 223.5
[M+CH3COO]- 559.09078 235.2
[M+Na-2H]- 521.05160 212.1
[M]+ 500.07638 236.7
[M]- 500.07748 236.7
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