CID 1840930

573936-52-4

Structural Information

Molecular Formula
C18H17N5O2S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CS3
InChI
InChI=1S/C18H17N5O2S2/c1-2-9-23-17(14-4-3-10-26-14)21-22-18(23)27-11-15(24)20-13-7-5-12(6-8-13)16(19)25/h2-8,10H,1,9,11H2,(H2,19,25)(H,20,24)
InChIKey
OVCMFTMMIQJCAE-UHFFFAOYSA-N
Compound name
4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.08237 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08965 191.0
[M+Na]+ 422.07159 200.2
[M-H]- 398.07509 198.0
[M+NH4]+ 417.11619 202.0
[M+K]+ 438.04553 192.9
[M+H-H2O]+ 382.07963 183.0
[M+HCOO]- 444.08057 204.9
[M+CH3COO]- 458.09622 200.5
[M+Na-2H]- 420.05704 187.7
[M]+ 399.08182 195.5
[M]- 399.08292 195.5
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.