CID 135430586

3-(4-butylanilino)-7-chloro-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile

Structural Information

Molecular Formula
C19H17ClN4O2
SMILES
CCCCC1=CC=C(C=C1)NC2=[N+](C3=C(C=C(C=C3)Cl)[N+](=C2C#N)[O-])[O-]
InChI
InChI=1S/C19H17ClN4O2/c1-2-3-4-13-5-8-15(9-6-13)22-19-18(12-21)23(25)17-11-14(20)7-10-16(17)24(19)26/h5-11,22H,2-4H2,1H3
InChIKey
ISTFTJDYUCFKEQ-UHFFFAOYSA-N
Compound name
3-(4-butylanilino)-7-chloro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11128 197.1
[M+Na]+ 391.09322 205.9
[M-H]- 367.09672 197.1
[M+NH4]+ 386.13782 204.4
[M+K]+ 407.06716 188.6
[M+H-H2O]+ 351.10126 189.7
[M+HCOO]- 413.10220 207.1
[M+CH3COO]- 427.11785 212.2
[M+Na-2H]- 389.07867 201.8
[M]+ 368.10345 190.4
[M]- 368.10455 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.