CID 509872

Tert-butyl 3-[[5-[[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate

Structural Information

Molecular Formula
C17H19F3N4O3S
SMILES
CC(C)(C)OC(=O)CCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H19F3N4O3S/c1-16(2,3)27-12(25)8-9-21-14-23-24-15(28-14)22-13(26)10-4-6-11(7-5-10)17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,23)(H,22,24,26)
InChIKey
JQUMTULOAXGIOK-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[5-[[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

416.113 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12028 193.3
[M+Na]+ 439.10222 199.2
[M-H]- 415.10572 193.8
[M+NH4]+ 434.14682 202.7
[M+K]+ 455.07616 195.1
[M+H-H2O]+ 399.11026 182.5
[M+HCOO]- 461.11120 204.6
[M+CH3COO]- 475.12685 224.4
[M+Na-2H]- 437.08767 193.4
[M]+ 416.11245 193.8
[M]- 416.11355 193.8
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