CID 24851661

1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-(3-nitrophenyl)azetidin-2-one

Structural Information

Molecular Formula
C18H13ClN8O3S
SMILES
C1=CC=C2C(=C1)N=NN2CC3=NN=C(S3)NN4C(C(C4=O)Cl)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClN8O3S/c19-15-16(10-4-3-5-11(8-10)27(29)30)26(17(15)28)23-18-22-21-14(31-18)9-25-13-7-2-1-6-12(13)20-24-25/h1-8,15-16H,9H2,(H,22,23)
InChIKey
AEXHRGAXSFUPPH-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-(3-nitrophenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.05197 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.05925 191.8
[M+Na]+ 479.04119 198.7
[M-H]- 455.04469 198.9
[M+NH4]+ 474.08579 190.7
[M+K]+ 495.01513 191.3
[M+H-H2O]+ 439.04923 178.9
[M+HCOO]- 501.05017 201.3
[M+CH3COO]- 515.06582 225.9
[M+Na-2H]- 477.02664 194.3
[M]+ 456.05142 203.0
[M]- 456.05252 203.0
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.