CID 113907

63816-16-0

Structural Information

Molecular Formula
C25H29N2OSSe
SMILES
CCC(=CC1=[N+](C2=C(S1)C=C(C=C2)C)CC)C=C3N(C4=C([Se]3)C=CC(=C4)OC)CC
InChI
InChI=1S/C25H29N2OSSe/c1-6-18(14-24-26(7-2)20-11-9-17(4)13-22(20)29-24)15-25-27(8-3)21-16-19(28-5)10-12-23(21)30-25/h9-16H,6-8H2,1-5H3/q+1
InChIKey
PJDNNHHSVOUSAF-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzoselenazol-2-ylidene)methyl]but-1-enyl]-6-methyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.11658 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.12386 221.3
[M+Na]+ 508.10580 230.3
[M-H]- 484.10930 227.8
[M+NH4]+ 503.15040 235.3
[M+K]+ 524.07974 216.7
[M+H-H2O]+ 468.11384 215.7
[M+HCOO]- 530.11478 233.7
[M+CH3COO]- 544.13043 223.9
[M+Na-2H]- 506.09125 216.7
[M]+ 485.11603 227.3
[M]- 485.11713 227.3
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.