CID 4063913

3,3'-dipropylthiacarbocyanine iodide

Structural Information

Molecular Formula
C23H25N2S2
SMILES
CCCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CCC
InChI
InChI=1S/C23H25N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h5-15H,3-4,16-17H2,1-2H3/q+1
InChIKey
XTXHEIANHUPHJK-UHFFFAOYSA-N
Compound name
3-propyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

145
References

76
Patents

393.1459 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15318 195.3
[M+Na]+ 416.13512 206.1
[M-H]- 392.13862 201.9
[M+NH4]+ 411.17972 211.5
[M+K]+ 432.10906 192.0
[M+H-H2O]+ 376.14316 191.5
[M+HCOO]- 438.14410 205.8
[M+CH3COO]- 452.15975 212.2
[M+Na-2H]- 414.12057 194.3
[M]+ 393.14535 200.2
[M]- 393.14645 200.2
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