CID 15956048

Chembl207512

Structural Information

Molecular Formula
C19H19ClN6O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N)Cl)C
InChI
InChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)
InChIKey
PGDJWBLSICRVNH-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

430.09787 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10515 200.7
[M+Na]+ 453.08709 210.5
[M-H]- 429.09059 206.5
[M+NH4]+ 448.13169 208.0
[M+K]+ 469.06103 202.8
[M+H-H2O]+ 413.09513 191.1
[M+HCOO]- 475.09607 210.8
[M+CH3COO]- 489.11172 230.9
[M+Na-2H]- 451.07254 197.2
[M]+ 430.09732 206.3
[M]- 430.09842 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe