CID 5275174

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

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)C3=CC=CC=C3[N+](=O)[O-])C
InChI
InChI=1S/C18H17N5O3S/c1-11-8-12(2)17(13(3)9-11)22-18(19-20-21-22)27-10-16(24)14-6-4-5-7-15(14)23(25)26/h4-9H,10H2,1-3H3
InChIKey
ZMNJRIFUBXIKQD-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.10522 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 188.7
[M+Na]+ 406.09444 197.0
[M-H]- 382.09794 194.8
[M+NH4]+ 401.13904 196.5
[M+K]+ 422.06838 186.7
[M+H-H2O]+ 366.10248 182.8
[M+HCOO]- 428.10342 203.8
[M+CH3COO]- 442.11907 213.4
[M+Na-2H]- 404.07989 189.7
[M]+ 383.10467 191.1
[M]- 383.10577 191.1
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.