CID 75394

1-(2-chloroethyl)-1-nitrosourea

Structural Information

Molecular Formula
C3H6ClN3O2
SMILES
C(CCl)N(C(=O)N)N=O
InChI
InChI=1S/C3H6ClN3O2/c4-1-2-7(6-9)3(5)8/h1-2H2,(H2,5,8)
InChIKey
NVKGVBZZSJFQLM-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

139
References

3098
Patents

151.01485 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02213 127.2
[M+Na]+ 174.00407 134.7
[M-H]- 150.00757 130.1
[M+NH4]+ 169.04867 149.2
[M+K]+ 189.97801 135.0
[M+H-H2O]+ 134.01211 122.3
[M+HCOO]- 196.01305 151.7
[M+CH3COO]- 210.02870 184.4
[M+Na-2H]- 171.98952 133.3
[M]+ 151.01430 129.6
[M]- 151.01540 129.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe