CID 378967

Nsc662559

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCOC(=O)C1=CC(=CN1C)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C14H14N4O2/c1-3-20-14(19)13-8-10(9-17(13)2)18-12-7-5-4-6-11(12)15-16-18/h4-9H,3H2,1-2H3
InChIKey
TUKRIFBJWPGQEG-UHFFFAOYSA-N
Compound name
ethyl 4-(benzotriazol-1-yl)-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.118936 160.8
[M+Na]+ 293.100878 172.1
[M-H]- 269.104384 164.8
[M+NH4]+ 288.145483 176.6
[M+K]+ 309.074818 168.4
[M+H-H2O]+ 253.108920 151.6
[M+HCOO]- 315.109861 182.2
[M+CH3COO]- 329.125511 173.4
[M+Na-2H]- 291.086326 163.6
[M]+ 270.11111142 166.4
[M]- 270.11220858 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.