CID 4058452

722456-31-7

Structural Information

Molecular Formula
C18H12N6OS
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)SC4=NC5=CC=CC=C5O4)N=N2
InChI
InChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2
InChIKey
HZSOKHVVANONPV-UHFFFAOYSA-N
Compound name
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

56
References

130
Patents

360.0793 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08658 179.4
[M+Na]+ 383.06852 194.5
[M-H]- 359.07202 186.4
[M+NH4]+ 378.11312 189.3
[M+K]+ 399.04246 187.8
[M+H-H2O]+ 343.07656 170.0
[M+HCOO]- 405.07750 194.7
[M+CH3COO]- 419.09315 190.9
[M+Na-2H]- 381.05397 183.5
[M]+ 360.07875 187.7
[M]- 360.07985 187.7
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