CID 3744471

(5-nitro-1h-1,3-benzodiazol-2-yl)methanol

Structural Information

Molecular Formula
C8H7N3O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CO
InChI
InChI=1S/C8H7N3O3/c12-4-8-9-6-2-1-5(11(13)14)3-7(6)10-8/h1-3,12H,4H2,(H,9,10)
InChIKey
ZJLPIDVKNQXTKN-UHFFFAOYSA-N
Compound name
(6-nitro-1H-benzimidazol-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

193.04874 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05602 134.6
[M+Na]+ 216.03796 144.1
[M-H]- 192.04146 135.1
[M+NH4]+ 211.08256 152.4
[M+K]+ 232.01190 136.4
[M+H-H2O]+ 176.04600 132.7
[M+HCOO]- 238.04694 157.4
[M+CH3COO]- 252.06259 171.1
[M+Na-2H]- 214.02341 144.5
[M]+ 193.04819 133.3
[M]- 193.04929 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