CID 4125046

540772-34-7

Structural Information

Molecular Formula
C18H19N5O4S2
SMILES
CC(C)(C)C1=NN=C2N(C1=O)N=C(S2)SCC(=O)NC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H19N5O4S2/c1-18(2,3)13-14(25)23-16(21-20-13)29-17(22-23)28-9-12(24)19-11-7-5-10(6-8-11)15(26)27-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKey
YANHDMCGBBXZGJ-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.08786 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09514 200.2
[M+Na]+ 456.07708 210.1
[M-H]- 432.08058 203.7
[M+NH4]+ 451.12168 208.3
[M+K]+ 472.05102 204.2
[M+H-H2O]+ 416.08512 192.6
[M+HCOO]- 478.08606 208.5
[M+CH3COO]- 492.10171 225.4
[M+Na-2H]- 454.06253 201.3
[M]+ 433.08731 209.1
[M]- 433.08841 209.1
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.