CID 509804

Tert-butyl3-({5-[(2,6-dichlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}amino)propanoate

Structural Information

Molecular Formula
C16H18Cl2N4O3S
SMILES
CC(C)(C)C(CNC1=NN=C(S1)NC(=O)C2=C(C=CC=C2Cl)Cl)C(=O)O
InChI
InChI=1S/C16H18Cl2N4O3S/c1-16(2,3)8(13(24)25)7-19-14-21-22-15(26-14)20-12(23)11-9(17)5-4-6-10(11)18/h4-6,8H,7H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)
InChIKey
KKUBGCVGINKOPY-UHFFFAOYSA-N
Compound name
2-[[[5-[(2,6-dichlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]amino]methyl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.04767 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05495 192.3
[M+Na]+ 439.03689 198.9
[M-H]- 415.04039 195.6
[M+NH4]+ 434.08149 202.6
[M+K]+ 455.01083 193.2
[M+H-H2O]+ 399.04493 186.0
[M+HCOO]- 461.04587 196.6
[M+CH3COO]- 475.06152 221.8
[M+Na-2H]- 437.02234 190.2
[M]+ 416.04712 197.6
[M]- 416.04822 197.6
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

patents stripe