CID 5275047

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

Structural Information

Molecular Formula
C17H16N6O4S
SMILES
CC1=C(C=CC(=C1)OC)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O4S/c1-11-9-12(27-2)7-8-14(11)22-17(19-20-21-22)28-10-16(24)18-13-5-3-4-6-15(13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKey
NHQCFUYLTMMMKF-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxy-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.09537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10265 188.6
[M+Na]+ 423.08459 195.1
[M-H]- 399.08809 194.5
[M+NH4]+ 418.12919 195.0
[M+K]+ 439.05853 185.7
[M+H-H2O]+ 383.09263 182.2
[M+HCOO]- 445.09357 205.3
[M+CH3COO]- 459.10922 215.6
[M+Na-2H]- 421.07004 192.4
[M]+ 400.09482 190.8
[M]- 400.09592 190.8
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.