CID 24851519

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

Structural Information

Molecular Formula
C20H19ClN8OS
SMILES
CN(C)C1=CC=C(C=C1)C2C(C(=O)N2NC3=NN=C(S3)CN4C5=CC=CC=C5N=N4)Cl
InChI
InChI=1S/C20H19ClN8OS/c1-27(2)13-9-7-12(8-10-13)18-17(21)19(30)29(18)25-20-24-23-16(31-20)11-28-15-6-4-3-5-14(15)22-26-28/h3-10,17-18H,11H2,1-2H3,(H,24,25)
InChIKey
UUGMTWOINOWRAW-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-[4-(dimethylamino)phenyl]azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1091 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.11638 199.4
[M+Na]+ 477.09832 208.8
[M-H]- 453.10182 207.7
[M+NH4]+ 472.14292 200.3
[M+K]+ 493.07226 205.0
[M+H-H2O]+ 437.10636 182.4
[M+HCOO]- 499.10730 209.2
[M+CH3COO]- 513.12295 207.5
[M+Na-2H]- 475.08377 197.4
[M]+ 454.10855 214.9
[M]- 454.10965 214.9
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.