CID 663094

578701-50-5

Structural Information

Molecular Formula
C18H18N4O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=CC=CS3
InChI
InChI=1S/C18H18N4O3S2/c1-3-22-16(14-5-4-10-26-14)20-21-18(22)27-11-15(23)19-13-8-6-12(7-9-13)17(24)25-2/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKey
CBQHZWWCMNWOBU-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

402.08203 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08931 191.9
[M+Na]+ 425.07125 201.6
[M-H]- 401.07475 199.6
[M+NH4]+ 420.11585 203.5
[M+K]+ 441.04519 196.0
[M+H-H2O]+ 385.07929 184.2
[M+HCOO]- 447.08023 205.6
[M+CH3COO]- 461.09588 218.4
[M+Na-2H]- 423.05670 188.6
[M]+ 402.08148 199.9
[M]- 402.08258 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe