CID 5275051

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

Structural Information

Molecular Formula
C17H16N6O5S
SMILES
COC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])OC
InChI
InChI=1S/C17H16N6O5S/c1-27-11-7-8-14(15(9-11)28-2)22-17(19-20-21-22)29-10-16(24)18-12-5-3-4-6-13(12)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKey
QSAPUVBJJSMJKI-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0903 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09758 191.0
[M+Na]+ 439.07952 197.0
[M-H]- 415.08302 196.9
[M+NH4]+ 434.12412 196.5
[M+K]+ 455.05346 188.3
[M+H-H2O]+ 399.08756 184.4
[M+HCOO]- 461.08850 207.7
[M+CH3COO]- 475.10415 217.7
[M+Na-2H]- 437.06497 195.2
[M]+ 416.08975 194.3
[M]- 416.09085 194.3
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.