CID 11546429

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

Structural Information

Molecular Formula
C19H20N6O4S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])OC)C
InChI
InChI=1S/C19H20N6O4S/c1-11-7-12(2)18(13(3)8-11)24-19(21-22-23-24)30-10-17(26)20-15-6-5-14(25(27)28)9-16(15)29-4/h5-9H,10H2,1-4H3,(H,20,26)
InChIKey
FWIKLRDGWQGKFZ-UHFFFAOYSA-N
Compound name
N-(2-methoxy-4-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

428.12668 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13396 199.0
[M+Na]+ 451.11590 206.2
[M-H]- 427.11940 205.3
[M+NH4]+ 446.16050 204.7
[M+K]+ 467.08984 196.3
[M+H-H2O]+ 411.12394 192.7
[M+HCOO]- 473.12488 214.8
[M+CH3COO]- 487.14053 223.8
[M+Na-2H]- 449.10135 200.5
[M]+ 428.12613 202.6
[M]- 428.12723 202.6
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.