CID 1890736

618879-97-3

Structural Information

Molecular Formula
C25H21N5O2S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CO5
InChI
InChI=1S/C25H21N5O2S2/c1-3-12-30-23(20-5-4-13-32-20)28-29-25(30)33-15-22(31)26-18-9-7-17(8-10-18)24-27-19-11-6-16(2)14-21(19)34-24/h3-11,13-14H,1,12,15H2,2H3,(H,26,31)
InChIKey
SPTRCPMPOJBJGM-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.11368 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.12096 213.7
[M+Na]+ 510.10290 227.0
[M-H]- 486.10640 226.4
[M+NH4]+ 505.14750 222.8
[M+K]+ 526.07684 220.2
[M+H-H2O]+ 470.11094 207.5
[M+HCOO]- 532.11188 228.0
[M+CH3COO]- 546.12753 223.9
[M+Na-2H]- 508.08835 209.5
[M]+ 487.11313 224.2
[M]- 487.11423 224.2
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.