CID 5275027

2-(1-indan-5-yltetrazol-5-yl)sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C18H16N6O3S
SMILES
C1CC2=C(C1)C=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C18H16N6O3S/c25-17(19-15-6-1-2-7-16(15)24(26)27)11-28-18-20-21-22-23(18)14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10H,3-5,11H2,(H,19,25)
InChIKey
LCLLQOCUAXZYGQ-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.10046 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10774 186.4
[M+Na]+ 419.08968 192.1
[M-H]- 395.09318 193.2
[M+NH4]+ 414.13428 195.6
[M+K]+ 435.06362 182.9
[M+H-H2O]+ 379.09772 181.0
[M+HCOO]- 441.09866 202.1
[M+CH3COO]- 455.11431 213.5
[M+Na-2H]- 417.07513 189.8
[M]+ 396.09991 186.2
[M]- 396.10101 186.2
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.