CID 5275206

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-pyrrolidin-1-yl-phenyl)acetamide

Structural Information

Molecular Formula
C23H26Cl2N6OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N4CCCC4)Cl)Cl
InChI
InChI=1S/C23H26Cl2N6OS/c1-23(2,3)15-6-9-20(18(25)12-15)31-22(27-28-29-31)33-14-21(32)26-19-8-7-16(13-17(19)24)30-10-4-5-11-30/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,26,32)
InChIKey
LHCZLJDAHISDEZ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-pyrrolidin-1-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1266 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.13388 219.9
[M+Na]+ 527.11582 228.0
[M-H]- 503.11932 226.7
[M+NH4]+ 522.16042 225.5
[M+K]+ 543.08976 220.2
[M+H-H2O]+ 487.12386 209.0
[M+HCOO]- 549.12480 220.5
[M+CH3COO]- 563.14045 226.2
[M+Na-2H]- 525.10127 213.7
[M]+ 504.12605 224.4
[M]- 504.12715 224.4
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.