CID 71594329

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

Structural Information

Molecular Formula
C24H17ClN6O3S
SMILES
C1=CC=C(C(=C1)C2C(C(=O)N2N3C(=NNC3=S)CN4C5=CC=CC=C5C6=CC=CC=C64)Cl)[N+](=O)[O-]
InChI
InChI=1S/C24H17ClN6O3S/c25-21-22(16-9-3-6-12-19(16)31(33)34)30(23(21)32)29-20(26-27-24(29)35)13-28-17-10-4-1-7-14(17)15-8-2-5-11-18(15)28/h1-12,21-22H,13H2,(H,27,35)
InChIKey
HJQBJSJNNRWKIF-UHFFFAOYSA-N
Compound name
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.07715 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.08443 210.8
[M+Na]+ 527.06637 219.5
[M-H]- 503.06987 218.9
[M+NH4]+ 522.11097 210.0
[M+K]+ 543.04031 209.8
[M+H-H2O]+ 487.07441 198.9
[M+HCOO]- 549.07535 218.3
[M+CH3COO]- 563.09100 232.3
[M+Na-2H]- 525.05182 210.9
[M]+ 504.07660 223.1
[M]- 504.07770 223.1
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.