CID 174997

Einecs 276-532-4

Structural Information

Molecular Formula
C22H27ClN5O2S
SMILES
CCN(CCCl)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OCC)CCC(=O)N
InChI
InChI=1S/C22H26ClN5O2S/c1-3-27(14-12-23)17-7-5-16(6-8-17)25-26-22-28(13-11-21(24)29)19-10-9-18(30-4-2)15-20(19)31-22/h5-10,15H,3-4,11-14H2,1-2H3,(H-,24,29)/p+1
InChIKey
LECUDXFRPIDANE-UHFFFAOYSA-O
Compound name
3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1574 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.16468 210.6
[M+Na]+ 483.14662 216.9
[M-H]- 459.15012 220.3
[M+NH4]+ 478.19122 222.2
[M+K]+ 499.12056 206.2
[M+H-H2O]+ 443.15466 203.5
[M+HCOO]- 505.15560 229.1
[M+CH3COO]- 519.17125 240.1
[M+Na-2H]- 481.13207 213.6
[M]+ 460.15685 220.1
[M]- 460.15795 220.1
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.