CID 3000695

Nsc666133

Structural Information

Molecular Formula
C19H13BrN2O3S
SMILES
C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C(=S)N)C4=CC=C(C=C4)Br)C(=O)O2
InChI
InChI=1S/C19H13BrN2O3S/c20-10-7-5-9(6-8-10)13-14-16(25-17(21)15(13)18(22)26)11-3-1-2-4-12(11)24-19(14)23/h1-8,13H,21H2,(H2,22,26)
InChIKey
IJQQZLKNYUBSBS-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.98303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.99031 186.2
[M+Na]+ 450.97225 197.9
[M-H]- 426.97575 197.3
[M+NH4]+ 446.01685 198.9
[M+K]+ 466.94619 186.6
[M+H-H2O]+ 410.98029 183.8
[M+HCOO]- 472.98123 198.4
[M+CH3COO]- 486.99688 198.0
[M+Na-2H]- 448.95770 190.8
[M]+ 427.98248 206.1
[M]- 427.98358 206.1
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.