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]+ 272.048806 157.2
[M+Na]+ 294.030748 169.8
[M-H]- 270.034254 160.1
[M+NH4]+ 289.075353 176.8
[M+K]+ 310.004688 165.0
[M+H-H2O]+ 254.038790 151.7
[M+HCOO]- 316.039731 171.2
[M+CH3COO]- 330.055381 169.8
[M+Na-2H]- 292.016196 160.4
[M]+ 271.04098142 162.2
[M]- 271.04207858 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.