CID 16078111

4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-cyclopropyl-benzamide

Structural Information

Molecular Formula
C23H24Cl2N6O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4CC4)Cl)Cl
InChI
InChI=1S/C23H24Cl2N6O2S/c1-23(2,3)14-5-9-19(17(25)11-14)31-22(28-29-30-31)34-12-20(32)27-18-8-4-13(10-16(18)24)21(33)26-15-6-7-15/h4-5,8-11,15H,6-7,12H2,1-3H3,(H,26,33)(H,27,32)
InChIKey
HCOHDENRZVOISW-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-cyclopropylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.10583 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.11311 214.2
[M+Na]+ 541.09505 222.5
[M-H]- 517.09855 221.7
[M+NH4]+ 536.13965 214.2
[M+K]+ 557.06899 213.5
[M+H-H2O]+ 501.10309 205.3
[M+HCOO]- 563.10403 218.5
[M+CH3COO]- 577.11968 243.1
[M+Na-2H]- 539.08050 211.7
[M]+ 518.10528 222.5
[M]- 518.10638 222.5
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.