CID 204038

15620-48-1

Structural Information

Molecular Formula

C₁₁H₁₇N₃S

SMILES

CC1CN(N=C(S1)CCN2C=CC=C2)C

InChI

InChI=1S/C11H17N3S/c1-10-9-13(2)12-11(15-10)5-8-14-6-3-4-7-14/h3-4,6-7,10H,5,8-9H2,1-2H3

InChIKey

BOPJORNALHXLCD-UHFFFAOYSA-N

Compound name

4,6-dimethyl-2-(2-pyrrol-1-ylethyl)-5,6-dihydro-1,3,4-thiadiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.11432 Da
Monoisotopic Mass: 1.7
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]+	224.121596	149.9
[M+Na]+	246.103538	158.6
[M-H]-	222.107044	152.8
[M+NH4]+	241.148143	167.1
[M+K]+	262.077478	154.9
[M+H-H2O]+	206.111580	141.8
[M+HCOO]-	268.112521	164.5
[M+CH3COO]-	282.128171	161.8
[M+Na-2H]-	244.088986	150.0
[M]+	223.11377142	150.7
[M]-	223.11486858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe