CID 135770392

Carbazic acid, 2-((pyrrol-2-yl)methylene)-, benzyl ester

Structural Information

Molecular Formula
C13H13N3O2
SMILES
C1=CC=C(C=C1)COC(=O)N/N=C/C2=CC=CN2
InChI
InChI=1S/C13H13N3O2/c17-13(16-15-9-12-7-4-8-14-12)18-10-11-5-2-1-3-6-11/h1-9,14H,10H2,(H,16,17)/b15-9+
InChIKey
OJINFHONTDUAGF-OQLLNIDSSA-N
Compound name
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.10077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 153.1
[M+Na]+ 266.08999 158.5
[M-H]- 242.09349 158.3
[M+NH4]+ 261.13459 169.7
[M+K]+ 282.06393 155.3
[M+H-H2O]+ 226.09803 144.3
[M+HCOO]- 288.09897 179.2
[M+CH3COO]- 302.11462 192.7
[M+Na-2H]- 264.07544 159.0
[M]+ 243.10022 152.2
[M]- 243.10132 152.2
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.