CID 3648504

56932-44-6

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)NCCO
InChI
InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2
InChIKey
OWMQBFHMJVSJSA-UHFFFAOYSA-N
Compound name
2-(2-amino-4-nitroanilino)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2924
Patents

197.08005 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 137.1
[M+Na]+ 220.06927 143.3
[M-H]- 196.07277 139.3
[M+NH4]+ 215.11387 154.2
[M+K]+ 236.04321 137.0
[M+H-H2O]+ 180.07731 135.4
[M+HCOO]- 242.07825 163.3
[M+CH3COO]- 256.09390 180.2
[M+Na-2H]- 218.05472 144.7
[M]+ 197.07950 133.3
[M]- 197.08060 133.3
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