CID 97377

Urea, 1-(2-chloroethyl)-1-nitroso-3-(5-nitro-2-thiazolyl)-

Structural Information

Molecular Formula
C6H6ClN5O4S
SMILES
C1=C(SC(=N1)NC(=O)N(CCCl)N=O)[N+](=O)[O-]
InChI
InChI=1S/C6H6ClN5O4S/c7-1-2-11(10-14)6(13)9-5-8-3-4(17-5)12(15)16/h3H,1-2H2,(H,8,9,13)
InChIKey
JUYYKEIJMDGWID-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-(5-nitro-1,3-thiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.9829 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.99018 154.3
[M+Na]+ 301.97212 160.1
[M-H]- 277.97562 159.5
[M+NH4]+ 297.01672 170.8
[M+K]+ 317.94606 154.9
[M+H-H2O]+ 261.98016 151.5
[M+HCOO]- 323.98110 174.7
[M+CH3COO]- 337.99675 197.1
[M+Na-2H]- 299.95757 159.6
[M]+ 278.98235 157.7
[M]- 278.98345 157.7
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.