CID 16077729

[1,1'-biphenyl]-4-acetamide, 3'-nitro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C24H20ClN7O4S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C24H20ClN7O4S/c1-14-2-9-20(18(25)10-14)31-24(28-29-30-31)37-13-23(34)27-19-8-7-17(12-21(19)32(35)36)16-5-3-15(4-6-16)11-22(26)33/h2-10,12H,11,13H2,1H3,(H2,26,33)(H,27,34)
InChIKey
UHAWDUMNVTXXDX-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrophenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.0986 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.10588 220.5
[M+Na]+ 560.08782 225.1
[M-H]- 536.09132 228.6
[M+NH4]+ 555.13242 221.0
[M+K]+ 576.06176 213.4
[M+H-H2O]+ 520.09586 213.3
[M+HCOO]- 582.09680 230.7
[M+CH3COO]- 596.11245 242.1
[M+Na-2H]- 558.07327 221.5
[M]+ 537.09805 222.6
[M]- 537.09915 222.6
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.