CID 100978913

Brassica oleracea alkaloid

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1C(N2C3=NC4=CC=CC=C4C3=CN=C2S1)C(=O)O
InChI
InChI=1S/C13H9N3O2S/c17-12(18)10-6-19-13-14-5-8-7-3-1-2-4-9(7)15-11(8)16(10)13/h1-5,10H,6H2,(H,17,18)
InChIKey
CVIDYHVNYYVOGW-UHFFFAOYSA-N
Compound name
5-thia-2,7,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

271.04153 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04881 157.2
[M+Na]+ 294.03075 169.8
[M-H]- 270.03425 160.1
[M+NH4]+ 289.07535 176.8
[M+K]+ 310.00469 165.0
[M+H-H2O]+ 254.03879 151.7
[M+HCOO]- 316.03973 171.2
[M+CH3COO]- 330.05538 169.8
[M+Na-2H]- 292.01620 160.4
[M]+ 271.04098 162.2
[M]- 271.04208 162.2
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.