CID 3025294

1-(2-chloroethyl)-3-(1h-tetrazol-5-yl)urea

Structural Information

Molecular Formula
C4H7ClN6O
SMILES
C(CCl)NC(=O)NC1=NNN=N1
InChI
InChI=1S/C4H7ClN6O/c5-1-2-6-4(12)7-3-8-10-11-9-3/h1-2H2,(H3,6,7,8,9,10,11,12)
InChIKey
ZSZMIWBEVPLYTC-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2H-tetrazol-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.03699 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04427 136.4
[M+Na]+ 213.02621 144.2
[M-H]- 189.02971 133.4
[M+NH4]+ 208.07081 151.6
[M+K]+ 229.00015 141.1
[M+H-H2O]+ 173.03425 127.6
[M+HCOO]- 235.03519 153.3
[M+CH3COO]- 249.05084 179.4
[M+Na-2H]- 211.01166 143.4
[M]+ 190.03644 135.3
[M]- 190.03754 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.