CID 159929

Nitroquine

Structural Information

Molecular Formula
C15H12Cl2N6O
SMILES
C1=CC(=C(C=C1CN(C2=CC3=C(C=C2)N=C(N=C3N)N)N=O)Cl)Cl
InChI
InChI=1S/C15H12Cl2N6O/c16-11-3-1-8(5-12(11)17)7-23(22-24)9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7H2,(H4,18,19,20,21)
InChIKey
YVQXNYOBSUPZMH-UHFFFAOYSA-N
Compound name
N-(2,4-diaminoquinazolin-6-yl)-N-[(3,4-dichlorophenyl)methyl]nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

83
Patents

362.04495 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05223 181.5
[M+Na]+ 385.03417 192.0
[M-H]- 361.03767 188.1
[M+NH4]+ 380.07877 193.8
[M+K]+ 401.00811 186.0
[M+H-H2O]+ 345.04221 172.4
[M+HCOO]- 407.04315 198.0
[M+CH3COO]- 421.05880 192.1
[M+Na-2H]- 383.01962 187.0
[M]+ 362.04440 185.6
[M]- 362.04550 185.6
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

patents stripe