CID 5275031

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

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
CCC1=CC=CC=C1N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3S/c1-2-12-7-3-5-9-14(12)22-17(19-20-21-22)27-11-16(24)18-13-8-4-6-10-15(13)23(25)26/h3-10H,2,11H2,1H3,(H,18,24)
InChIKey
ZJXYWVWQTVPXLV-UHFFFAOYSA-N
Compound name
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.10046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10774 185.0
[M+Na]+ 407.08968 191.1
[M-H]- 383.09318 190.5
[M+NH4]+ 402.13428 191.9
[M+K]+ 423.06362 181.0
[M+H-H2O]+ 367.09772 178.4
[M+HCOO]- 429.09866 201.5
[M+CH3COO]- 443.11431 212.3
[M+Na-2H]- 405.07513 189.1
[M]+ 384.09991 185.5
[M]- 384.10101 185.5
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.