CID 3850180

144223-32-5

Structural Information

Molecular Formula
C11H8N4O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=CN3
InChI
InChI=1S/C11H8N4O/c16-11(9-5-3-7-12-9)15-10-6-2-1-4-8(10)13-14-15/h1-7,12H
InChIKey
JDNIHKCPHBBAHS-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl(1H-pyrrol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

212.06981 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.077086 143.9
[M+Na]+ 235.059028 154.6
[M-H]- 211.062534 146.3
[M+NH4]+ 230.103633 160.9
[M+K]+ 251.032968 150.2
[M+H-H2O]+ 195.067070 135.1
[M+HCOO]- 257.068011 164.8
[M+CH3COO]- 271.083661 156.6
[M+Na-2H]- 233.044476 149.4
[M]+ 212.06926142 144.5
[M]- 212.07035858 144.5
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