CID 49767578

(2-allylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)-(4-chlorophenyl)methanone

Structural Information

Molecular Formula
C18H13ClN4OS
SMILES
C=CCSC1=NN2C3=CC=CC=C3N=C2N1C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN4OS/c1-2-11-25-18-21-23-15-6-4-3-5-14(15)20-17(23)22(18)16(24)12-7-9-13(19)10-8-12/h2-10H,1,11H2
InChIKey
AAJXBFYIYGGQGG-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.04987 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05715 185.9
[M+Na]+ 391.03909 200.6
[M-H]- 367.04259 191.5
[M+NH4]+ 386.08369 200.8
[M+K]+ 407.01303 192.5
[M+H-H2O]+ 351.04713 178.0
[M+HCOO]- 413.04807 197.8
[M+CH3COO]- 427.06372 197.4
[M+Na-2H]- 389.02454 186.0
[M]+ 368.04932 195.9
[M]- 368.05042 195.9
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

No patent data available for this compound.