CID 71434722

113969-08-7

Structural Information

Molecular Formula
C27H27FN10O2S
SMILES
CCN(CCOC1=NC(=NC(=N1)NCCOC)F)C2=CC=C(C=C2)N=NC3=C(C=C(S3)N=NC4=CC=CC=C4)C#N
InChI
InChI=1S/C27H27FN10O2S/c1-3-38(14-16-40-27-32-25(28)31-26(33-27)30-13-15-39-2)22-11-9-21(10-12-22)35-37-24-19(18-29)17-23(41-24)36-34-20-7-5-4-6-8-20/h4-12,17H,3,13-16H2,1-2H3,(H,30,31,32,33)
InChIKey
VJRVKJQSLFOEEI-UHFFFAOYSA-N
Compound name
2-[[4-[ethyl-[2-[[4-fluoro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]amino]phenyl]diazenyl]-5-phenyldiazenylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.20233 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20961 231.4
[M+Na]+ 597.19155 241.0
[M+NH4]+ 592.23615 232.0
[M+K]+ 613.16549 229.7
[M-H]- 573.19505 231.6
[M+Na-2H]- 595.17700 238.1
[M]+ 574.20178 232.1
[M]- 574.20288 232.1
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.