CID 24851459

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

Structural Information

Molecular Formula
C18H14ClN7OS
SMILES
C1=CC=C(C=C1)C2C(C(=O)N2NC3=NN=C(S3)CN4C5=CC=CC=C5N=N4)Cl
InChI
InChI=1S/C18H14ClN7OS/c19-15-16(11-6-2-1-3-7-11)26(17(15)27)23-18-22-21-14(28-18)10-25-13-9-5-4-8-12(13)20-24-25/h1-9,15-16H,10H2,(H,22,23)
InChIKey
RKSNGSGRTJZRJH-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-phenylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0669 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07418 184.1
[M+Na]+ 434.05612 195.0
[M-H]- 410.05962 191.1
[M+NH4]+ 429.10072 186.4
[M+K]+ 450.03006 190.2
[M+H-H2O]+ 394.06416 167.9
[M+HCOO]- 456.06510 193.5
[M+CH3COO]- 470.08075 193.1
[M+Na-2H]- 432.04157 183.4
[M]+ 411.06635 198.1
[M]- 411.06745 198.1
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.