CID 58661804

Schembl19153182

Structural Information

Molecular Formula

C₇H₇N₃

SMILES

CC1=CN2C=CC=C2N=N1

InChI

InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3

InChIKey

HSNADAQXGQFCHK-UHFFFAOYSA-N

Compound name

3-methylpyrrolo[2,1-c][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 133.064 Da
Monoisotopic Mass: 1.2
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]+	134.071276	123.0
[M+Na]+	156.053218	134.9
[M-H]-	132.056724	124.4
[M+NH4]+	151.097823	144.2
[M+K]+	172.027158	132.2
[M+H-H2O]+	116.061260	115.6
[M+HCOO]-	178.062201	146.4
[M+CH3COO]-	192.077851	137.9
[M+Na-2H]-	154.038666	133.1
[M]+	133.06345142	125.2
[M]-	133.06454858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe