CID 3018425

73384-74-4

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=NC3=C(S2)C=C(C=C3)OC
InChI
InChI=1S/C20H21N5O2S/c1-14-12-15(25(10-11-26)9-3-8-21)4-6-17(14)23-24-20-22-18-7-5-16(27-2)13-19(18)28-20/h4-7,12-13,26H,3,9-11H2,1-2H3
InChIKey
RBHMUFXLBCEVRD-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 192.2
[M+Na]+ 418.13082 203.3
[M+NH4]+ 413.17542 195.9
[M+K]+ 434.10476 192.5
[M-H]- 394.13432 190.1
[M+Na-2H]- 416.11627 196.5
[M]+ 395.14105 192.7
[M]- 395.14215 192.7
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.