CID 6410485

2-chloro-7-nitro-10-(3-dimethylaminopropyl)-3,4-diazaphenoxazine

Structural Information

Molecular Formula
C15H16ClN5O3
SMILES
CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])OC3=NN=C(C=C31)Cl
InChI
InChI=1S/C15H16ClN5O3/c1-19(2)6-3-7-20-11-5-4-10(21(22)23)8-13(11)24-15-12(20)9-14(16)17-18-15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKey
AUUZCZIGYDUUQA-UHFFFAOYSA-N
Compound name
3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09418 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10146 178.5
[M+Na]+ 372.08340 186.0
[M-H]- 348.08690 181.4
[M+NH4]+ 367.12800 188.5
[M+K]+ 388.05734 178.8
[M+H-H2O]+ 332.09144 173.1
[M+HCOO]- 394.09238 192.0
[M+CH3COO]- 408.10803 213.3
[M+Na-2H]- 370.06885 187.6
[M]+ 349.09363 182.5
[M]- 349.09473 182.5
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

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