CID 15220862

107815-88-3

Structural Information

Molecular Formula
C18H18N8O2S
SMILES
CC1=C(C(=NC(=C1N=NC2=C(C(=C(S2)C#N)C)C#N)N)NCCOCCO)C#N
InChI
InChI=1S/C18H18N8O2S/c1-10-13(8-20)18(29-14(10)9-21)26-25-15-11(2)12(7-19)17(24-16(15)22)23-3-5-28-6-4-27/h27H,3-6H2,1-2H3,(H3,22,23,24)
InChIKey
ZEGKFHYAKVIXMQ-UHFFFAOYSA-N
Compound name
5-[[2-amino-5-cyano-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridin-3-yl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

410.12735 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13463 192.1
[M+Na]+ 433.11657 198.4
[M-H]- 409.12007 195.9
[M+NH4]+ 428.16117 196.2
[M+K]+ 449.09051 196.9
[M+H-H2O]+ 393.12461 177.6
[M+HCOO]- 455.12555 196.1
[M+CH3COO]- 469.14120 253.5
[M+Na-2H]- 431.10202 187.6
[M]+ 410.12680 185.8
[M]- 410.12790 185.8
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