CID 48682

66967-97-3

Structural Information

Molecular Formula
C18H23N4O5S
SMILES
CN(C)C(=O)OC1=C(C=CC(=C1)[N+](C)(C)C)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C18H22N4O5S/c1-21(2)18(23)27-17-12-14(22(3,4)5)8-11-16(17)20-19-13-6-9-15(10-7-13)28(24,25)26/h6-12H,1-5H3/p+1
InChIKey
DNWIRJOKQGTOMW-UHFFFAOYSA-O
Compound name
[3-(dimethylcarbamoyloxy)-4-[(4-sulfophenyl)diazenyl]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.13892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14620 189.5
[M+Na]+ 430.12814 194.4
[M-H]- 406.13164 200.3
[M+NH4]+ 425.17274 200.9
[M+K]+ 446.10208 188.2
[M+H-H2O]+ 390.13618 182.6
[M+HCOO]- 452.13712 211.3
[M+CH3COO]- 466.15277 228.6
[M+Na-2H]- 428.11359 197.8
[M]+ 407.13837 195.1
[M]- 407.13947 195.1
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.