CID 5275175

1-(2-chlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-ethanone

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C18H17ClN4OS/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)25-10-16(24)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3
InChIKey
NPOMBYZWCCAYGC-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08115 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 185.6
[M+Na]+ 395.07037 197.4
[M-H]- 371.07387 191.4
[M+NH4]+ 390.11497 196.2
[M+K]+ 411.04431 189.6
[M+H-H2O]+ 355.07841 176.0
[M+HCOO]- 417.07935 195.2
[M+CH3COO]- 431.09500 195.9
[M+Na-2H]- 393.05582 182.9
[M]+ 372.08060 192.5
[M]- 372.08170 192.5
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.