CID 71594435

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

Structural Information

Molecular Formula
C24H18ClN5OS
SMILES
C1=CC=C(C=C1)C2C(C(=O)N2N3C(=NNC3=S)CN4C5=CC=CC=C5C6=CC=CC=C64)Cl
InChI
InChI=1S/C24H18ClN5OS/c25-21-22(15-8-2-1-3-9-15)30(23(21)31)29-20(26-27-24(29)32)14-28-18-12-6-4-10-16(18)17-11-5-7-13-19(17)28/h1-13,21-22H,14H2,(H,27,32)
InChIKey
NHWGHINOMIIHBV-UHFFFAOYSA-N
Compound name
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-phenylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.09207 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09935 202.3
[M+Na]+ 482.08129 215.4
[M-H]- 458.08479 210.6
[M+NH4]+ 477.12589 205.1
[M+K]+ 498.05523 207.9
[M+H-H2O]+ 442.08933 187.3
[M+HCOO]- 504.09027 209.9
[M+CH3COO]- 518.10592 211.0
[M+Na-2H]- 480.06674 199.5
[M]+ 459.09152 217.2
[M]- 459.09262 217.2
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.