CID 5275058

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
CC1=C(C(=CC=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O3S/c1-11-6-5-7-12(2)16(11)22-17(19-20-21-22)27-10-15(24)18-13-8-3-4-9-14(13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKey
VXLIZACPISLYIE-UHFFFAOYSA-N
Compound name
2-[1-(2,6-dimethylphenyl)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 186.0
[M+Na]+ 407.08968 193.0
[M-H]- 383.09318 191.9
[M+NH4]+ 402.13428 193.2
[M+K]+ 423.06362 182.8
[M+H-H2O]+ 367.09772 179.8
[M+HCOO]- 429.09866 202.5
[M+CH3COO]- 443.11431 213.5
[M+Na-2H]- 405.07513 189.4
[M]+ 384.09991 187.0
[M]- 384.10101 187.0
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.