CID 1886829

740871-54-9

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 180.5
[M+Na]+ 455.01479 192.5
[M-H]- 431.01829 188.7
[M+NH4]+ 450.05939 191.8
[M+K]+ 470.98873 179.9
[M+H-H2O]+ 415.02283 178.3
[M+HCOO]- 477.02377 192.9
[M+CH3COO]- 491.03942 192.4
[M+Na-2H]- 453.00024 181.7
[M]+ 432.02502 204.1
[M]- 432.02612 204.1
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.