CID 135562708

Einecs 259-470-2

Structural Information

Molecular Formula
C19H13N7O5S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=O)NC(=NC#N)NC4=O)S(=O)(=O)O
InChI
InChI=1S/C19H13N7O5S2/c1-9-2-7-12-14(15(9)33(29,30)31)32-18(22-12)10-3-5-11(6-4-10)25-26-13-16(27)23-19(21-8-20)24-17(13)28/h2-7,13H,1H3,(H,29,30,31)(H2,21,23,24,27,28)
InChIKey
STSWYQLPKUGPRL-UHFFFAOYSA-N
Compound name
2-[4-[(2-cyanoimino-4,6-dioxo-1,3-diazinan-5-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

483.04196 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04924 202.3
[M+Na]+ 506.03118 211.3
[M+NH4]+ 501.07578 202.5
[M+K]+ 522.00512 202.7
[M-H]- 482.03468 197.9
[M+Na-2H]- 504.01663 204.7
[M]+ 483.04141 201.9
[M]- 483.04251 201.9
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.