CID 6857896

3,3'-dimethyl-6,6'-dinitrothiadicarbocyanine iodide

Structural Information

Molecular Formula
C21H17N4O4S2
SMILES
CN\1C2=C(C=C(C=C2)[N+](=O)[O-])S/C1=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C21H17N4O4S2/c1-22-16-10-8-14(24(26)27)12-18(16)30-20(22)6-4-3-5-7-21-23(2)17-11-9-15(25(28)29)13-19(17)31-21/h3-13H,1-2H3/q+1
InChIKey
SHRLKLRETFFUEL-UHFFFAOYSA-N
Compound name
(2Z)-3-methyl-2-[(2E,4E)-5-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.06912 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07640 203.0
[M+Na]+ 476.05834 217.2
[M+NH4]+ 471.10294 210.2
[M+K]+ 492.03228 214.3
[M-H]- 452.06184 209.3
[M+Na-2H]- 474.04379 206.6
[M]+ 453.06857 207.6
[M]- 453.06967 207.6
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.