CID 91741279

N-(5-bromopentyl) ur-144

Structural Information

Molecular Formula
C21H28BrNO
SMILES
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCBr)C
InChI
InChI=1S/C21H28BrNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
InChIKey
HEWSXAZQMCDEMO-UHFFFAOYSA-N
Compound name
[1-(5-bromopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

389.13544 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14272 186.3
[M+Na]+ 412.12466 200.5
[M-H]- 388.12816 196.0
[M+NH4]+ 407.16926 203.2
[M+K]+ 428.09860 187.8
[M+H-H2O]+ 372.13270 186.7
[M+HCOO]- 434.13364 204.4
[M+CH3COO]- 448.14929 220.6
[M+Na-2H]- 410.11011 189.2
[M]+ 389.13489 212.6
[M]- 389.13599 212.6
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