CID 16077823

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(6-hydroxyhex-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C25H27Cl2N5O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCCCCO)Cl)Cl
InChI
InChI=1S/C25H27Cl2N5O2S/c1-25(2,3)18-10-12-22(20(27)15-18)32-24(29-30-31-32)35-16-23(34)28-21-11-9-17(14-19(21)26)8-6-4-5-7-13-33/h9-12,14-15,33H,4-5,7,13,16H2,1-3H3,(H,28,34)
InChIKey
XQPAFMFOAQOVSS-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(6-hydroxyhex-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.1263 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13358 226.6
[M+Na]+ 554.11552 235.6
[M-H]- 530.11902 226.6
[M+NH4]+ 549.16012 229.0
[M+K]+ 570.08946 226.0
[M+H-H2O]+ 514.12356 210.3
[M+HCOO]- 576.12450 222.7
[M+CH3COO]- 590.14015 241.8
[M+Na-2H]- 552.10097 220.6
[M]+ 531.12575 227.1
[M]- 531.12685 227.1
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.