CID 44153695

73287-65-7

Structural Information

Molecular Formula
C21H27N4O2S
SMILES
CCCCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C
InChI
InChI=1S/C21H27N4O2S/c1-4-5-12-25(13-14-26)17-8-6-16(7-9-17)22-23-21-24(2)19-11-10-18(27-3)15-20(19)28-21/h6-11,15,26H,4-5,12-14H2,1-3H3/q+1
InChIKey
YMQQPQXWPNVXKB-UHFFFAOYSA-N
Compound name
2-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1855 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19278 195.6
[M+Na]+ 422.17472 202.6
[M-H]- 398.17822 205.0
[M+NH4]+ 417.21932 209.1
[M+K]+ 438.14866 192.7
[M+H-H2O]+ 382.18276 188.3
[M+HCOO]- 444.18370 218.1
[M+CH3COO]- 458.19935 227.1
[M+Na-2H]- 420.16017 200.4
[M]+ 399.18495 203.7
[M]- 399.18605 203.7
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.