CID 5275052

2-[1-[2-methyl-4-(o-tolyl)phenyl]tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C23H20N6O3S
SMILES
CC1=CC=CC=C1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-])C
InChI
InChI=1S/C23H20N6O3S/c1-15-7-3-4-8-18(15)17-11-12-20(16(2)13-17)28-23(25-26-27-28)33-14-22(30)24-19-9-5-6-10-21(19)29(31)32/h3-13H,14H2,1-2H3,(H,24,30)
InChIKey
AIKUMWRETHNJOH-UHFFFAOYSA-N
Compound name
2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.13177 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13905 206.8
[M+Na]+ 483.12099 212.6
[M-H]- 459.12449 215.4
[M+NH4]+ 478.16559 210.3
[M+K]+ 499.09493 200.9
[M+H-H2O]+ 443.12903 198.9
[M+HCOO]- 505.12997 222.2
[M+CH3COO]- 519.14562 228.3
[M+Na-2H]- 481.10644 209.2
[M]+ 460.13122 207.4
[M]- 460.13232 207.4
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.