CID 16078125

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

Structural Information

Molecular Formula
C22H24Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCCO)Cl)Cl
InChI
InChI=1S/C22H24Cl2N6O3S/c1-22(2,3)14-5-7-18(16(24)11-14)30-21(27-28-29-30)34-12-19(32)26-17-6-4-13(10-15(17)23)20(33)25-8-9-31/h4-7,10-11,31H,8-9,12H2,1-3H3,(H,25,33)(H,26,32)
InChIKey
XBZGEJJURBUEFT-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(2-hydroxyethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.10077 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.10805 219.0
[M+Na]+ 545.08999 226.0
[M-H]- 521.09349 223.0
[M+NH4]+ 540.13459 222.5
[M+K]+ 561.06393 218.5
[M+H-H2O]+ 505.09803 209.8
[M+HCOO]- 567.09897 221.0
[M+CH3COO]- 581.11462 241.2
[M+Na-2H]- 543.07544 216.7
[M]+ 522.10022 226.0
[M]- 522.10132 226.0
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.