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 199.7
[M+Na]+ 418.13082 209.6
[M-H]- 394.13432 206.9
[M+NH4]+ 413.17542 211.8
[M+K]+ 434.10476 204.0
[M+H-H2O]+ 378.13886 183.4
[M+HCOO]- 440.13980 218.4
[M+CH3COO]- 454.15545 239.2
[M+Na-2H]- 416.11627 201.2
[M]+ 395.14105 202.4
[M]- 395.14215 202.4
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.