CID 510650

1h-indole-2-carboxamide, 5-chloro-3-[(3,5-dimethylphenyl)sulfonyl]-n-[2-(5-methyl-2-nitro-1h-imidazol-1-yl)ethyl]-

Structural Information

Molecular Formula
C23H22ClN5O5S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCN4C(=CN=C4[N+](=O)[O-])C)C
InChI
InChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)21-18-11-16(24)4-5-19(18)27-20(21)22(30)25-6-7-28-15(3)12-26-23(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30)
InChIKey
DIQIBEOCIMQSAT-UHFFFAOYSA-N
Compound name
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.11028 222.4
[M+Na]+ 538.09222 230.1
[M-H]- 514.09572 230.4
[M+NH4]+ 533.13682 228.8
[M+K]+ 554.06616 219.3
[M+H-H2O]+ 498.10026 219.1
[M+HCOO]- 560.10120 232.8
[M+CH3COO]- 574.11685 233.3
[M+Na-2H]- 536.07767 223.8
[M]+ 515.10245 228.4
[M]- 515.10355 228.4
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.