CID 135436277

Nsc717104

Structural Information

Molecular Formula
C14H14Cl2N6O3
SMILES
CN(C)CCNC(=O)NC1=[N+](C2=CC(=C(C=C2[N+](=C1C#N)[O-])Cl)Cl)[O-]
InChI
InChI=1S/C14H14Cl2N6O3/c1-20(2)4-3-18-14(23)19-13-12(7-17)21(24)10-5-8(15)9(16)6-11(10)22(13)25/h5-6H,3-4H2,1-2H3,(H2,18,19,23)
InChIKey
QOLIGFLCFUIOCS-UHFFFAOYSA-N
Compound name
1-(6,7-dichloro-3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-[2-(dimethylamino)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.05045 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.05773 193.1
[M+Na]+ 407.03967 200.4
[M-H]- 383.04317 191.3
[M+NH4]+ 402.08427 200.4
[M+K]+ 423.01361 187.3
[M+H-H2O]+ 367.04771 188.2
[M+HCOO]- 429.04865 200.7
[M+CH3COO]- 443.06430 217.5
[M+Na-2H]- 405.02512 197.0
[M]+ 384.04990 187.7
[M]- 384.05100 187.7
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.