CID 16073605

Chembl212984

Structural Information

Molecular Formula
C19H19BrN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)CO
InChI
InChI=1S/C19H19BrN4O2S/c1-12-3-6-14(7-4-12)24-17(10-25)22-23-19(24)27-11-18(26)21-16-8-5-13(2)9-15(16)20/h3-9,25H,10-11H2,1-2H3,(H,21,26)
InChIKey
PTGSKHXLODLHDK-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-(hydroxymethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.0412 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04848 186.3
[M+Na]+ 469.03042 198.0
[M-H]- 445.03392 194.5
[M+NH4]+ 464.07502 197.7
[M+K]+ 485.00436 183.7
[M+H-H2O]+ 429.03846 183.8
[M+HCOO]- 491.03940 199.7
[M+CH3COO]- 505.05505 197.7
[M+Na-2H]- 467.01587 186.8
[M]+ 446.04065 208.5
[M]- 446.04175 208.5
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

No patent data available for this compound.