CID 98195

Sri 2638

Structural Information

Molecular Formula

C₁₀H₁₆ClN₃O₂

SMILES

C1CC2CC1CC2NC(=O)N(CCCl)N=O

InChI

InChI=1S/C10H16ClN3O2/c11-3-4-14(13-16)10(15)12-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,15)

InChIKey

VGFFLHYAQABHTR-UHFFFAOYSA-N

Compound name

3-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloroethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 245.09311 Da
Monoisotopic Mass: 3.0
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]+	246.10039	156.9
[M+Na]+	268.08233	162.1
[M-H]-	244.08583	161.8
[M+NH4]+	263.12693	180.3
[M+K]+	284.05627	160.6
[M+H-H2O]+	228.09037	151.5
[M+HCOO]-	290.09131	178.0
[M+CH3COO]-	304.10696	201.9
[M+Na-2H]-	266.06778	159.5
[M]+	245.09256	158.8
[M]-	245.09366	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe