CID 102555179

1803611-96-2

Structural Information

Molecular Formula

C₉H₁₃N₅O

SMILES

CC1C(=C(N(C2=NN=NN12)C)C)C(=O)C

InChI

InChI=1S/C9H13N5O/c1-5-8(7(3)15)6(2)14-9(13(5)4)10-11-12-14/h6H,1-4H3

InChIKey

AAKQZYBJNCCCFX-UHFFFAOYSA-N

Compound name

1-(4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidin-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 207.11201 Da
Monoisotopic Mass: 0.3
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]+	208.11929	148.7
[M+Na]+	230.10123	160.4
[M-H]-	206.10473	147.6
[M+NH4]+	225.14583	164.5
[M+K]+	246.07517	157.5
[M+H-H2O]+	190.10927	140.3
[M+HCOO]-	252.11021	165.1
[M+CH3COO]-	266.12586	190.0
[M+Na-2H]-	228.08668	151.8
[M]+	207.11146	151.0
[M]-	207.11256	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe