CID 3087622

(1)benzopyrano(2,3-b)(1,5)benzodiazepin-13(6h)-one, 2-chloro-6-methyl-9-nitro-

Structural Information

Molecular Formula
C17H10ClN3O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=CC3=C1OC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C17H10ClN3O4/c1-20-14-4-3-10(21(23)24)7-13(14)19-8-12-16(22)11-6-9(18)2-5-15(11)25-17(12)20/h2-8H,1H3
InChIKey
AQRCVTFSYJIRBJ-UHFFFAOYSA-N
Compound name
2-chloro-6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.03598 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04326 179.2
[M+Na]+ 378.02520 190.7
[M-H]- 354.02870 185.7
[M+NH4]+ 373.06980 191.2
[M+K]+ 393.99914 186.9
[M+H-H2O]+ 338.03324 175.2
[M+HCOO]- 400.03418 193.4
[M+CH3COO]- 414.04983 209.9
[M+Na-2H]- 376.01065 189.0
[M]+ 355.03543 181.8
[M]- 355.03653 181.8
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.