CID 11676391

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

Structural Information

Molecular Formula
C18H17ClN6O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-15-8-13(25(27)28)4-5-14(15)19/h4-8H,9H2,1-3H3,(H,20,26)
InChIKey
VZNDBIPAYJFZOE-UHFFFAOYSA-N
Compound name
N-(2-chloro-5-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

432.07715 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.08443 198.3
[M+Na]+ 455.06637 206.5
[M-H]- 431.06987 204.3
[M+NH4]+ 450.11097 204.8
[M+K]+ 471.04031 195.3
[M+H-H2O]+ 415.07441 192.7
[M+HCOO]- 477.07535 209.6
[M+CH3COO]- 491.09100 222.2
[M+Na-2H]- 453.05182 199.2
[M]+ 432.07660 202.3
[M]- 432.07770 202.3
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.