CID 5275204

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

Structural Information

Molecular Formula
C24H29Cl2N7OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N4CCN(CC4)C)Cl)Cl
InChI
InChI=1S/C24H29Cl2N7OS/c1-24(2,3)16-5-8-21(19(26)13-16)33-23(28-29-30-33)35-15-22(34)27-20-7-6-17(14-18(20)25)32-11-9-31(4)10-12-32/h5-8,13-14H,9-12,15H2,1-4H3,(H,27,34)
InChIKey
STDXMDWOVREULS-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.15314 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16042 225.3
[M+Na]+ 556.14236 232.6
[M-H]- 532.14586 229.8
[M+NH4]+ 551.18696 226.4
[M+K]+ 572.11630 223.8
[M+H-H2O]+ 516.15040 213.0
[M+HCOO]- 578.15134 221.8
[M+CH3COO]- 592.16699 229.8
[M+Na-2H]- 554.12781 220.2
[M]+ 533.15259 228.4
[M]- 533.15369 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.