CID 116780

Ethanol, 2,2'-[[3-methyl-4-[(6-nitro-2-benzothiazolyl)azo]phenyl]imino]bis-, diacetate (ester)

Structural Information

Molecular Formula
C22H23N5O6S
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O6S/c1-14-12-17(26(8-10-32-15(2)28)9-11-33-16(3)29)4-6-19(14)24-25-22-23-20-7-5-18(27(30)31)13-21(20)34-22/h4-7,12-13H,8-11H2,1-3H3
InChIKey
QWTGQMDYCRRUTB-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-3-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

485.1369 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.14418 213.8
[M+Na]+ 508.12612 217.1
[M-H]- 484.12962 223.8
[M+NH4]+ 503.17072 222.4
[M+K]+ 524.10006 211.5
[M+H-H2O]+ 468.13416 207.3
[M+HCOO]- 530.13510 236.7
[M+CH3COO]- 544.15075 243.2
[M+Na-2H]- 506.11157 217.6
[M]+ 485.13635 222.8
[M]- 485.13745 222.8
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.