CID 14487173

13138-75-5

Structural Information

Molecular Formula

C₇H₈N₂O₄

SMILES

CN1C(=CC=C1[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C7H8N2O4/c1-8-5(7(10)13-2)3-4-6(8)9(11)12/h3-4H,1-2H3

InChIKey

XTRZUZWXTWKINM-UHFFFAOYSA-N

Compound name

methyl 1-methyl-5-nitropyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 184.0484 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.055676	135.2
[M+Na]+	207.037618	143.9
[M-H]-	183.041124	138.4
[M+NH4]+	202.082223	154.9
[M+K]+	223.011558	139.7
[M+H-H2O]+	167.045660	133.9
[M+HCOO]-	229.046601	160.6
[M+CH3COO]-	243.062251	174.6
[M+Na-2H]-	205.023066	141.1
[M]+	184.04785142	136.3
[M]-	184.04894858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe