CID 6913484

Einecs 278-389-3

Structural Information

Molecular Formula
C30H31N2O4SSe
SMILES
CC/C(=C\C1=[N+](C2=CC=CC=C2[Se]1)CCC(C)S(=O)(=O)O)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C30H30N2O4SSe/c1-4-22(18-29-31(3)26-20-24(14-15-27(26)36-29)23-10-6-5-7-11-23)19-30-32(17-16-21(2)37(33,34)35)25-12-8-9-13-28(25)38-30/h5-15,18-21H,4,16-17H2,1-3H3/p+1
InChIKey
QDAWKUJXWZSGKT-UHFFFAOYSA-O
Compound name
4-[2-[(E)-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.117 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.12428 246.7
[M+Na]+ 618.10622 252.5
[M-H]- 594.10972 255.2
[M+NH4]+ 613.15082 252.6
[M+K]+ 634.08016 240.6
[M+H-H2O]+ 578.11426 240.7
[M+HCOO]- 640.11520 254.6
[M+CH3COO]- 654.13085 237.0
[M+Na-2H]- 616.09167 243.9
[M]+ 595.11645 251.4
[M]- 595.11755 251.4
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.