CID 1979692

573973-78-1

Structural Information

Molecular Formula
C19H18N4O3S2
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3
InChI
InChI=1S/C19H18N4O3S2/c1-3-10-23-17(15-5-4-11-27-15)21-22-19(23)28-12-16(24)20-14-8-6-13(7-9-14)18(25)26-2/h3-9,11H,1,10,12H2,2H3,(H,20,24)
InChIKey
PCRKRSIDPQYBKF-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.08203 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08931 196.1
[M+Na]+ 437.07125 205.6
[M-H]- 413.07475 203.6
[M+NH4]+ 432.11585 207.1
[M+K]+ 453.04519 199.2
[M+H-H2O]+ 397.07929 188.2
[M+HCOO]- 459.08023 209.6
[M+CH3COO]- 473.09588 220.5
[M+Na-2H]- 435.05670 192.2
[M]+ 414.08148 203.7
[M]- 414.08258 203.7
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.