CID 71594323

1-[3-(carbazol-9-ylmethyl)-5-sulfanyl-1,2,4-triazol-4-yl]-3-chloro-4-(o-tolyl)azetidin-2-one

Structural Information

Molecular Formula
C25H20ClN5OS
SMILES
CC1=CC=CC=C1C2C(C(=O)N2N3C(=NNC3=S)CN4C5=CC=CC=C5C6=CC=CC=C64)Cl
InChI
InChI=1S/C25H20ClN5OS/c1-15-8-2-3-9-16(15)23-22(26)24(32)31(23)30-21(27-28-25(30)33)14-29-19-12-6-4-10-17(19)18-11-5-7-13-20(18)29/h2-13,22-23H,14H2,1H3,(H,28,33)
InChIKey
GAIGHRNWNLWKCL-UHFFFAOYSA-N
Compound name
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(2-methylphenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1077 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.11498 208.4
[M+Na]+ 496.09692 221.8
[M-H]- 472.10042 216.9
[M+NH4]+ 491.14152 210.9
[M+K]+ 512.07086 214.1
[M+H-H2O]+ 456.10496 193.5
[M+HCOO]- 518.10590 215.6
[M+CH3COO]- 532.12155 216.9
[M+Na-2H]- 494.08237 204.3
[M]+ 473.10715 224.0
[M]- 473.10825 224.0
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.