CID 113041

63134-02-1

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CCN(CCNC(=O)C)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)C)C
InChI
InChI=1S/C21H25N5OS/c1-5-26(11-10-22-16(4)27)17-7-9-18(15(3)13-17)24-25-21-23-19-8-6-14(2)12-20(19)28-21/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,27)
InChIKey
VAAUVVLIZRXVHB-UHFFFAOYSA-N
Compound name
N-[2-[N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17798 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 196.3
[M+Na]+ 418.16720 203.6
[M-H]- 394.17070 207.0
[M+NH4]+ 413.21180 210.7
[M+K]+ 434.14114 199.5
[M+H-H2O]+ 378.17524 186.2
[M+HCOO]- 440.17618 220.6
[M+CH3COO]- 454.19183 239.0
[M+Na-2H]- 416.15265 198.5
[M]+ 395.17743 204.5
[M]- 395.17853 204.5
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.