CID 16077730

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-nitro-4-(4-sulfamoylphenyl)phenyl]acetamide

Structural Information

Molecular Formula
C22H18ClN7O5S2
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H18ClN7O5S2/c1-13-2-9-19(17(23)10-13)29-22(26-27-28-29)36-12-21(31)25-18-8-5-15(11-20(18)30(32)33)14-3-6-16(7-4-14)37(24,34)35/h2-11H,12H2,1H3,(H,25,31)(H2,24,34,35)
InChIKey
YHNVWVWZAXXYIJ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-nitro-4-(4-sulfamoylphenyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.0499 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.05718 220.9
[M+Na]+ 582.03912 226.4
[M-H]- 558.04262 228.9
[M+NH4]+ 577.08372 220.9
[M+K]+ 598.01306 214.0
[M+H-H2O]+ 542.04716 215.4
[M+HCOO]- 604.04810 226.5
[M+CH3COO]- 618.06375 241.0
[M+Na-2H]- 580.02457 225.4
[M]+ 559.04935 222.9
[M]- 559.05045 222.9
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.