CID 3063792

Brn 0310709

Structural Information

Molecular Formula
C18H13NO3S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC4=CC(=O)C(=CO4)O
InChI
InChI=1S/C18H13NO3S/c20-15-9-12(22-11-16(15)21)10-19-13-5-1-3-7-17(13)23-18-8-4-2-6-14(18)19/h1-9,11,21H,10H2
InChIKey
ZOPPFRIOJWQFAH-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(phenothiazin-10-ylmethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0616 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06888 169.6
[M+Na]+ 346.05082 179.9
[M-H]- 322.05432 176.5
[M+NH4]+ 341.09542 183.1
[M+K]+ 362.02476 174.7
[M+H-H2O]+ 306.05886 161.3
[M+HCOO]- 368.05980 183.0
[M+CH3COO]- 382.07545 180.9
[M+Na-2H]- 344.03627 176.0
[M]+ 323.06105 172.8
[M]- 323.06215 172.8
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.