CID 11596747

N-(4-methyl-3-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C19H20N6O3S
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3C)C)C)[N+](=O)[O-]
InChI
InChI=1S/C19H20N6O3S/c1-11-7-13(3)18(14(4)8-11)24-19(21-22-23-24)29-10-17(26)20-15-6-5-12(2)16(9-15)25(27)28/h5-9H,10H2,1-4H3,(H,20,26)
InChIKey
OUNSKKLIMGBXIT-UHFFFAOYSA-N
Compound name
N-(4-methyl-3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13177 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13905 196.3
[M+Na]+ 435.12099 204.0
[M-H]- 411.12449 202.6
[M+NH4]+ 430.16559 202.8
[M+K]+ 451.09493 193.4
[M+H-H2O]+ 395.12903 190.2
[M+HCOO]- 457.12997 212.0
[M+CH3COO]- 471.14562 221.7
[M+Na-2H]- 433.10644 197.3
[M]+ 412.13122 198.7
[M]- 412.13232 198.7
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.