CID 5275036

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H14N6O4S
SMILES
COC1=CC=CC=C1N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H14N6O4S/c1-26-14-9-5-4-8-13(14)21-16(18-19-20-21)27-10-15(23)17-11-6-2-3-7-12(11)22(24)25/h2-9H,10H2,1H3,(H,17,23)
InChIKey
MXZDBXSGLSAJBI-UHFFFAOYSA-N
Compound name
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0797 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.08698 183.3
[M+Na]+ 409.06892 189.4
[M-H]- 385.07242 189.0
[M+NH4]+ 404.11352 189.9
[M+K]+ 425.04286 180.2
[M+H-H2O]+ 369.07696 176.8
[M+HCOO]- 431.07790 200.3
[M+CH3COO]- 445.09355 211.5
[M+Na-2H]- 407.05437 188.2
[M]+ 386.07915 184.7
[M]- 386.08025 184.7
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.