CID 1886829

Salor-int l405809-1ea

Structural Information

Molecular Formula
C18H17BrN4O2S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3
InChI
InChI=1S/C18H17BrN4O2S/c1-12(2)25-16(24)11-26-18-22-21-17(13-4-3-9-20-10-13)23(18)15-7-5-14(19)6-8-15/h3-10,12H,11H2,1-2H3
InChIKey
HVJYZTLFNXGCJK-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.02557 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03285 181.7
[M+Na]+ 455.01479 186.1
[M+NH4]+ 450.05939 184.4
[M+K]+ 470.98873 185.9
[M-H]- 431.01829 183.2
[M+Na-2H]- 453.00024 186.4
[M]+ 432.02502 182.0
[M]- 432.02612 182.0
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.