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]+ 244.108046 153.1
[M+Na]+ 266.089988 158.5
[M-H]- 242.093494 158.3
[M+NH4]+ 261.134593 169.7
[M+K]+ 282.063928 155.3
[M+H-H2O]+ 226.098030 144.3
[M+HCOO]- 288.098971 179.2
[M+CH3COO]- 302.114621 192.7
[M+Na-2H]- 264.075436 159.0
[M]+ 243.10022142 152.2
[M]- 243.10131858 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.