CID 11575525

(e)-3-(3-methyl-2-thienyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one

Structural Information

Molecular Formula
C21H15F3N4OS
SMILES
CC1=C(SC=C1)/C=C/C(=O)C2=C(N(N=N2)C3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C
InChI
InChI=1S/C21H15F3N4OS/c1-12-9-11-30-18(12)7-6-17(29)19-13(2)28(27-26-19)16-8-10-25-20-14(16)4-3-5-15(20)21(22,23)24/h3-11H,1-2H3/b7-6+
InChIKey
PQOJQEQOQQRQGD-VOTSOKGWSA-N
Compound name
(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.09186 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09914 200.2
[M+Na]+ 451.08108 213.2
[M-H]- 427.08458 204.4
[M+NH4]+ 446.12568 210.6
[M+K]+ 467.05502 204.8
[M+H-H2O]+ 411.08912 189.2
[M+HCOO]- 473.09006 211.3
[M+CH3COO]- 487.10571 209.5
[M+Na-2H]- 449.06653 196.7
[M]+ 428.09131 203.6
[M]- 428.09241 203.6
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.