CID 11553415

N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfinyl-acetamide

Structural Information

Molecular Formula
C18H18N6O4S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)S(=O)CC(=O)NC3=CC=CC=C3[N+](=O)[O-])C
InChI
InChI=1S/C18H18N6O4S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)29(28)10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKey
UCRUJHCWAWAQGB-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfinylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.11102 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11830 193.3
[M+Na]+ 437.10024 200.1
[M-H]- 413.10374 199.5
[M+NH4]+ 432.14484 199.2
[M+K]+ 453.07418 190.4
[M+H-H2O]+ 397.10828 187.3
[M+HCOO]- 459.10922 208.7
[M+CH3COO]- 473.12487 219.7
[M+Na-2H]- 435.08569 195.0
[M]+ 414.11047 195.0
[M]- 414.11157 195.0
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.