CID 356302

Nsc611542

Structural Information

Molecular Formula
C13H10N4O3
SMILES
CC1=CC=CC=C1NC2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O3/c1-8-4-2-3-5-9(8)14-10-6-7-11(17(18)19)13-12(10)15-20-16-13/h2-7,14H,1H3
InChIKey
ISVONNYLGIYJIB-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

270.0753 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08258 155.6
[M+Na]+ 293.06452 164.6
[M-H]- 269.06802 162.5
[M+NH4]+ 288.10912 169.5
[M+K]+ 309.03846 157.6
[M+H-H2O]+ 253.07256 151.2
[M+HCOO]- 315.07350 180.8
[M+CH3COO]- 329.08915 193.7
[M+Na-2H]- 291.04997 166.4
[M]+ 270.07475 157.3
[M]- 270.07585 157.3
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