CID 6001142

3,3'-dipropylthiacarbocyanine iodide

Structural Information

Molecular Formula
C23H25N2S2
SMILES
CCCN\1C2=CC=CC=C2S/C1=C\C=C\C3=[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
(2Z)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
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

No literature data available for this compound.

Patent stripe

patents stripe