CID 24885724

3-(4-aminophenyl)-6-(coumarin-3-yl)-[1,2,4]]triazolo[3,4-b][1,3,4]thiadiazole

Structural Information

Molecular Formula
C18H11N5O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NN4C(=NN=C4S3)C5=CC=C(C=C5)N
InChI
InChI=1S/C18H11N5O2S/c19-12-7-5-10(6-8-12)15-20-21-18-23(15)22-16(26-18)13-9-11-3-1-2-4-14(11)25-17(13)24/h1-9H,19H2
InChIKey
BJMHZUXKYQMWNF-UHFFFAOYSA-N
Compound name
3-[3-(4-aminophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.06335 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07063 180.5
[M+Na]+ 384.05257 196.2
[M-H]- 360.05607 190.6
[M+NH4]+ 379.09717 192.9
[M+K]+ 400.02651 189.8
[M+H-H2O]+ 344.06061 172.5
[M+HCOO]- 406.06155 199.2
[M+CH3COO]- 420.07720 193.1
[M+Na-2H]- 382.03802 184.2
[M]+ 361.06280 188.3
[M]- 361.06390 188.3
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.