CID 113899

Einecs 264-482-6

Structural Information

Molecular Formula
C27H33N2O3S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CCO)C=C3N(C4=C(S3)C=C(C(=C4)C)OC)CC
InChI
InChI=1S/C27H33N2O3S2/c1-7-19(13-26-28(8-2)20-11-17(3)22(31-5)15-24(20)33-26)14-27-29(9-10-30)21-12-18(4)23(32-6)16-25(21)34-27/h11-16,30H,7-10H2,1-6H3/q+1
InChIKey
AELVMMNAXGMNRK-UHFFFAOYSA-N
Compound name
2-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.19327 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.20055 222.1
[M+Na]+ 520.18249 231.4
[M-H]- 496.18599 227.6
[M+NH4]+ 515.22709 233.5
[M+K]+ 536.15643 218.1
[M+H-H2O]+ 480.19053 218.9
[M+HCOO]- 542.19147 228.6
[M+CH3COO]- 556.20712 232.2
[M+Na-2H]- 518.16794 217.4
[M]+ 497.19272 231.3
[M]- 497.19382 231.3
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.