CID 24851659

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

Structural Information

Molecular Formula
C18H13Cl2N7OS
SMILES
C1=CC=C2C(=C1)N=NN2CC3=NN=C(S3)NN4C(C(C4=O)Cl)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C18H13Cl2N7OS/c19-11-5-3-4-10(8-11)16-15(20)17(28)27(16)24-18-23-22-14(29-18)9-26-13-7-2-1-6-12(13)21-25-26/h1-8,15-16H,9H2,(H,23,24)
InChIKey
UOHOWDYTVSGCCH-UHFFFAOYSA-N
Compound name
1-[[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-chloro-4-(3-chlorophenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.02792 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.03520 187.7
[M+Na]+ 468.01714 199.5
[M-H]- 444.02064 194.1
[M+NH4]+ 463.06174 189.6
[M+K]+ 483.99108 194.3
[M+H-H2O]+ 428.02518 171.8
[M+HCOO]- 490.02612 192.2
[M+CH3COO]- 504.04177 196.3
[M+Na-2H]- 466.00259 185.9
[M]+ 445.02737 202.9
[M]- 445.02847 202.9
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.