CID 16077824

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

Structural Information

Molecular Formula
C24H25Cl2N5O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCCCO)Cl)Cl
InChI
InChI=1S/C24H25Cl2N5O2S/c1-24(2,3)17-9-11-21(19(26)14-17)31-23(28-29-30-31)34-15-22(33)27-20-10-8-16(13-18(20)25)7-5-4-6-12-32/h8-11,13-14,32H,4,6,12,15H2,1-3H3,(H,27,33)
InChIKey
WAPSCBHMUPWTKJ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(5-hydroxypent-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.1106 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.11788 223.3
[M+Na]+ 540.09982 232.7
[M-H]- 516.10332 223.5
[M+NH4]+ 535.14442 226.3
[M+K]+ 556.07376 223.3
[M+H-H2O]+ 500.10786 207.2
[M+HCOO]- 562.10880 219.7
[M+CH3COO]- 576.12445 239.4
[M+Na-2H]- 538.08527 217.7
[M]+ 517.11005 223.5
[M]- 517.11115 223.5
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.