CID 35688

Abts

Structural Information

Molecular Formula
C18H18N4O6S4
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC
InChI
InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKey
ZTOJFFHGPLIVKC-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2420
References

66796
Patents

514.0109 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.01818 217.8
[M+Na]+ 537.00012 226.6
[M+NH4]+ 532.04472 222.0
[M+K]+ 552.97406 218.7
[M-H]- 513.00362 218.8
[M+Na-2H]- 534.98557 220.4
[M]+ 514.01035 220.9
[M]- 514.01145 220.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe