CID 5275053

2-[1-(2,4-dichloro-5-methoxy-phenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H12Cl2N6O4S
SMILES
COC1=C(C=C(C(=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C16H12Cl2N6O4S/c1-28-14-7-13(9(17)6-10(14)18)23-16(20-21-22-23)29-8-15(25)19-11-4-2-3-5-12(11)24(26)27/h2-7H,8H2,1H3,(H,19,25)
InChIKey
YOJNGJVVRUWZOF-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.00177 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00905 195.9
[M+Na]+ 476.99099 203.3
[M-H]- 452.99449 201.0
[M+NH4]+ 472.03559 201.4
[M+K]+ 492.96493 193.2
[M+H-H2O]+ 436.99903 190.6
[M+HCOO]- 498.99997 202.9
[M+CH3COO]- 513.01562 221.2
[M+Na-2H]- 474.97644 198.0
[M]+ 454.00122 201.1
[M]- 454.00232 201.1
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.