CID 34542

2,4-diamino-6-(3-nitrophenyl)-1,3,5-triazine

Structural Information

Molecular Formula
C9H8N6O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)N
InChI
InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-2-1-3-6(4-5)15(16)17/h1-4H,(H4,10,11,12,13,14)
InChIKey
VPHQFMMMDMEBFG-UHFFFAOYSA-N
Compound name
6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

36
Patents

232.07088 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07816 145.5
[M+Na]+ 255.06010 153.7
[M-H]- 231.06360 148.5
[M+NH4]+ 250.10470 157.4
[M+K]+ 271.03404 145.6
[M+H-H2O]+ 215.06814 140.6
[M+HCOO]- 277.06908 169.4
[M+CH3COO]- 291.08473 188.5
[M+Na-2H]- 253.04555 155.2
[M]+ 232.07033 140.8
[M]- 232.07143 140.8
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