CID 24850720

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

Structural Information

Molecular Formula
C19H16ClN7O2S
SMILES
COC1=CC=C(C=C1)C2C(C(=O)N2NC3=NN=C(S3)CN4C5=CC=CC=C5N=N4)Cl
InChI
InChI=1S/C19H16ClN7O2S/c1-29-12-8-6-11(7-9-12)17-16(20)18(28)27(17)24-19-23-22-15(30-19)10-26-14-5-3-2-4-13(14)21-25-26/h2-9,16-17H,10H2,1H3,(H,23,24)
InChIKey
LCYAFEKOQAIROM-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.07748 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08476 192.0
[M+Na]+ 464.06670 202.6
[M-H]- 440.07020 199.2
[M+NH4]+ 459.11130 193.2
[M+K]+ 480.04064 198.3
[M+H-H2O]+ 424.07474 175.9
[M+HCOO]- 486.07568 201.1
[M+CH3COO]- 500.09133 200.6
[M+Na-2H]- 462.05215 190.3
[M]+ 441.07693 207.9
[M]- 441.07803 207.9
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.