CID 337148

72083-55-7

Structural Information

Molecular Formula
C9H9BrN4O4S
SMILES
CCOC(=O)NC1=NC2=C(S1)N(C(=C2[N+](=O)[O-])Br)C
InChI
InChI=1S/C9H9BrN4O4S/c1-3-18-9(15)12-8-11-4-5(14(16)17)6(10)13(2)7(4)19-8/h3H2,1-2H3,(H,11,12,15)
InChIKey
SNGZOPHWIPOBKM-UHFFFAOYSA-N
Compound name
ethyl N-(5-bromo-4-methyl-6-nitropyrrolo[3,2-d][1,3]thiazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.9528 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.96008 160.3
[M+Na]+ 370.94202 173.5
[M-H]- 346.94552 167.0
[M+NH4]+ 365.98662 179.4
[M+K]+ 386.91596 159.0
[M+H-H2O]+ 330.95006 163.7
[M+HCOO]- 392.95100 179.2
[M+CH3COO]- 406.96665 200.4
[M+Na-2H]- 368.92747 165.9
[M]+ 347.95225 183.9
[M]- 347.95335 183.9
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.