CID 24835435

3,3'-dimethylmonomethinethiacyanine iodide

Structural Information

Molecular Formula
C17H15N2S2
SMILES
CN\1C2=CC=CC=C2S/C1=C/C3=[N+](C4=CC=CC=C4S3)C
InChI
InChI=1S/C17H15N2S2/c1-18-12-7-3-5-9-14(12)20-16(18)11-17-19(2)13-8-4-6-10-15(13)21-17/h3-11H,1-2H3/q+1
InChIKey
KNAIBVNDBYPVAO-UHFFFAOYSA-N
Compound name
(2E)-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.06766 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07494 169.4
[M+Na]+ 334.05688 182.7
[M-H]- 310.06038 177.2
[M+NH4]+ 329.10148 189.0
[M+K]+ 350.03082 170.5
[M+H-H2O]+ 294.06492 166.7
[M+HCOO]- 356.06586 181.7
[M+CH3COO]- 370.08151 181.9
[M+Na-2H]- 332.04233 171.2
[M]+ 311.06711 173.4
[M]- 311.06821 173.4
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

patents stripe