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

185
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.