CID 116955

Acetamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[3-ethoxy-4,5-dihydro-5-oxo-4-[(1-phenyl-1h-tetrazol-5-yl)thio]-1h-pyrazol-1-yl]phenyl]-

Structural Information

Molecular Formula
C36H43N7O4S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)OCC)SC4=NN=NN4C5=CC=CC=C5)C(C)(C)CC
InChI
InChI=1S/C36H43N7O4S/c1-8-35(4,5)24-16-21-29(28(22-24)36(6,7)9-2)47-23-30(44)37-25-17-19-27(20-18-25)42-33(45)31(32(39-42)46-10-3)48-34-38-40-41-43(34)26-14-12-11-13-15-26/h11-22,31H,8-10,23H2,1-7H3,(H,37,44)
InChIKey
LHJWGDNBXPSCKP-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-pyrazol-1-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.30975 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31703 262.2
[M+Na]+ 692.29897 266.3
[M-H]- 668.30247 271.7
[M+NH4]+ 687.34357 257.7
[M+K]+ 708.27291 259.6
[M+H-H2O]+ 652.30701 250.3
[M+HCOO]- 714.30795 268.4
[M+CH3COO]- 728.32360 272.2
[M+Na-2H]- 690.28442 256.6
[M]+ 669.30920 269.9
[M]- 669.31030 269.9
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.