CID 44150038

94782-54-4

Structural Information

Molecular Formula
C18H13N5O6S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC4C(=O)NC(=O)NC4=O)S(=O)(=O)O
InChI
InChI=1S/C18H13N5O6S2/c1-8-2-4-10-12(6-8)30-17(19-10)9-3-5-11(13(7-9)31(27,28)29)22-23-14-15(24)20-18(26)21-16(14)25/h2-7,14H,1H3,(H,27,28,29)(H2,20,21,24,25,26)
InChIKey
VGTMQXSPYZEFFT-UHFFFAOYSA-N
Compound name
5-(6-methyl-1,3-benzothiazol-2-yl)-2-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.03073 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.03801 201.0
[M+Na]+ 482.01995 211.3
[M+NH4]+ 477.06455 204.2
[M+K]+ 497.99389 205.8
[M-H]- 458.02345 202.9
[M+Na-2H]- 480.00540 205.5
[M]+ 459.03018 203.5
[M]- 459.03128 203.5
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.